Docking analysis of orexin receptor antagonists

OXR_docking_analysis.ipynb

{
 "cells": [
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "# Docking Result Analysis for Orexin Antagonists"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 1,
   "metadata": {},
   "outputs": [],
   "source": [
    "# Pandas module is used for storing data\n",
    "import pandas as pd\n",
    "from pandas import read_csv"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "## Importing molecular descriptor data"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "The file 'ligand_metadata_sheet.csv' is imported as a Pandas DataFrame. It contains molecular descriptors and experimental KI/IC50 data obtained from the databases PubChem, CHEMBL, and BindingDB."
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 2,
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/html": [
       "<div>\n",
       "<style scoped>\n",
       "    .dataframe tbody tr th:only-of-type {\n",
       "        vertical-align: middle;\n",
       "    }\n",
       "\n",
       "    .dataframe tbody tr th {\n",
       "        vertical-align: top;\n",
       "    }\n",
       "\n",
       "    .dataframe thead th {\n",
       "        text-align: right;\n",
       "    }\n",
       "</style>\n",
       "<table border=\"1\" class=\"dataframe\">\n",
       "  <thead>\n",
       "    <tr style=\"text-align: right;\">\n",
       "      <th></th>\n",
       "      <th>NAME</th>\n",
       "      <th>LIG_TYPE</th>\n",
       "      <th>CHEMBLID</th>\n",
       "      <th>PUBCHEM_CID</th>\n",
       "      <th>SYNONYMS</th>\n",
       "      <th>LIGPREP_SMILES</th>\n",
       "      <th>CANONICAL_SMILES</th>\n",
       "      <th>OX1_IC50</th>\n",
       "      <th>OX2_IC50</th>\n",
       "      <th>OX1_KI</th>\n",
       "      <th>OX2_KI</th>\n",
       "      <th>pIC50_OX1</th>\n",
       "      <th>pIC50_OX2</th>\n",
       "      <th>LOG_OX1_KI</th>\n",
       "      <th>LOG_OX2_KI</th>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>FILENAME</th>\n",
       "      <th></th>\n",
       "      <th></th>\n",
       "      <th></th>\n",
       "      <th></th>\n",
       "      <th></th>\n",
       "      <th></th>\n",
       "      <th></th>\n",
       "      <th></th>\n",
       "      <th></th>\n",
       "      <th></th>\n",
       "      <th></th>\n",
       "      <th></th>\n",
       "      <th></th>\n",
       "      <th></th>\n",
       "      <th></th>\n",
       "    </tr>\n",
       "  </thead>\n",
       "  <tbody>\n",
       "    <tr>\n",
       "      <th>15-Met_16</th>\n",
       "      <td>15-Met_16</td>\n",
       "      <td>DORA</td>\n",
       "      <td>CHEMBL3542208</td>\n",
       "      <td>102128903.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>c1([n+](ccc2c1cc(c(c2)OC)OC)[C@@H](C(=O)NC)c1c...</td>\n",
       "      <td>CNC(=O)[C@@H](c1ccccc1)[n+]2ccc3cc(OC)c(OC)cc3...</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>15-Met_17_A</th>\n",
       "      <td>15-Met_17</td>\n",
       "      <td>DORA</td>\n",
       "      <td>CHEMBL3542244</td>\n",
       "      <td>44133419.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>[C@H]1([NH2+]CCc2c1cc(c(c2)OC)OC)CCc1ccc(cc1)C...</td>\n",
       "      <td>COc1cc2CCN[C@@H](CCc3ccc(cc3)C(F)(F)F)c2cc1OC</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>15-Met_17_B</th>\n",
       "      <td>15-Met_17</td>\n",
       "      <td>DORA</td>\n",
       "      <td>CHEMBL3542244</td>\n",
       "      <td>44133419.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>[C@H]1(NCCc2c1cc(c(c2)OC)OC)CCc1ccc(cc1)C(F)(F)F</td>\n",
       "      <td>COc1cc2CCN[C@@H](CCc3ccc(cc3)C(F)(F)F)c2cc1OC</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>15-Met_18</th>\n",
       "      <td>15-Met_18</td>\n",
       "      <td>DORA</td>\n",
       "      <td>CHEMBL3542266</td>\n",
       "      <td>118753420.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>c1([n+](ccc2c1cc(c(c2)O)OC)[C@@H](C(=O)NC)c1cc...</td>\n",
       "      <td>CNC(=O)[C@@H](c1ccccc1)[n+]2ccc3cc(O)c(OC)cc3c...</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>15-Met_19_A</th>\n",
       "      <td>15-Met_19</td>\n",
       "      <td>DORA</td>\n",
       "      <td>CHEMBL3542339</td>\n",
       "      <td>102128904.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>[C@H]1([N@H+](CCc2c1cc(c(c2)OC)O)[C@@H](C(=O)N...</td>\n",
       "      <td>CNC(=O)[C@H](N1CCc2cc(OC)c(O)cc2[C@@H]1CCc3ccc...</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>13.00</td>\n",
       "      <td>8.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>1.11</td>\n",
       "      <td>0.90</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>15-Met_19_B</th>\n",
       "      <td>15-Met_19</td>\n",
       "      <td>DORA</td>\n",
       "      <td>CHEMBL3542339</td>\n",
       "      <td>102128904.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>[C@H]1([N@@H+](CCc2c1cc(c(c2)OC)O)[C@@H](C(=O)...</td>\n",
       "      <td>CNC(=O)[C@H](N1CCc2cc(OC)c(O)cc2[C@@H]1CCc3ccc...</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>13.00</td>\n",
       "      <td>8.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>1.11</td>\n",
       "      <td>0.90</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>15-Met_19_C</th>\n",
       "      <td>15-Met_19</td>\n",
       "      <td>DORA</td>\n",
       "      <td>CHEMBL3542339</td>\n",
       "      <td>102128904.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>[C@H]1(N(CCc2c1cc(c(c2)OC)O)[C@@H](C(=O)NC)c1c...</td>\n",
       "      <td>CNC(=O)[C@H](N1CCc2cc(OC)c(O)cc2[C@@H]1CCc3ccc...</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>13.00</td>\n",
       "      <td>8.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>1.11</td>\n",
       "      <td>0.90</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>15-Met_19_D</th>\n",
       "      <td>15-Met_19</td>\n",
       "      <td>DORA</td>\n",
       "      <td>CHEMBL3542339</td>\n",
       "      <td>102128904.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>[C@H]1([N@H+](CCc2c1cc(c(c2)OC)[O-])[C@@H](C(=...</td>\n",
       "      <td>CNC(=O)[C@H](N1CCc2cc(OC)c(O)cc2[C@@H]1CCc3ccc...</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>13.00</td>\n",
       "      <td>8.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>1.11</td>\n",
       "      <td>0.90</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>15-Met_19_E</th>\n",
       "      <td>15-Met_19</td>\n",
       "      <td>DORA</td>\n",
       "      <td>CHEMBL3542339</td>\n",
       "      <td>102128904.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>[C@H]1([N@@H+](CCc2c1cc(c(c2)OC)[O-])[C@@H](C(...</td>\n",
       "      <td>CNC(=O)[C@H](N1CCc2cc(OC)c(O)cc2[C@@H]1CCc3ccc...</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>13.00</td>\n",
       "      <td>8.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>1.11</td>\n",
       "      <td>0.90</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>1-SORA_10_A</th>\n",
       "      <td>1-SORA_10</td>\n",
       "      <td>1-SORA</td>\n",
       "      <td>CHEMBL490489</td>\n",
       "      <td>10278102.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>c1c(c(cc2c1CCN([C@H]2Cc1cc(c(cc1)OC)OC)CC(=O)N...</td>\n",
       "      <td>COc1ccc(CC2N(CC(=O)NCc3ccccc3)CCc4cc(OC)c(OC)c...</td>\n",
       "      <td>119.0</td>\n",
       "      <td>8152.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>2.08</td>\n",
       "      <td>3.91</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>1-SORA_10_B</th>\n",
       "      <td>1-SORA_10</td>\n",
       "      <td>1-SORA</td>\n",
       "      <td>CHEMBL490489</td>\n",
       "      <td>10278102.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>c1c(c(cc2c1CCN([C@@H]2Cc1cc(c(cc1)OC)OC)CC(=O)...</td>\n",
       "      <td>COc1ccc(CC2N(CC(=O)NCc3ccccc3)CCc4cc(OC)c(OC)c...</td>\n",
       "      <td>119.0</td>\n",
       "      <td>8152.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>2.08</td>\n",
       "      <td>3.91</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>1-SORA_10_C</th>\n",
       "      <td>1-SORA_10</td>\n",
       "      <td>1-SORA</td>\n",
       "      <td>CHEMBL490489</td>\n",
       "      <td>10278102.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>c1c(c(cc2c1CC[N@H+]([C@H]2Cc1cc(c(cc1)OC)OC)CC...</td>\n",
       "      <td>COc1ccc(CC2N(CC(=O)NCc3ccccc3)CCc4cc(OC)c(OC)c...</td>\n",
       "      <td>119.0</td>\n",
       "      <td>8152.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>2.08</td>\n",
       "      <td>3.91</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>1-SORA_10_D</th>\n",
       "      <td>1-SORA_10</td>\n",
       "      <td>1-SORA</td>\n",
       "      <td>CHEMBL490489</td>\n",
       "      <td>10278102.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>c1c(c(cc2c1CC[N@H+]([C@@H]2Cc1cc(c(cc1)OC)OC)C...</td>\n",
       "      <td>COc1ccc(CC2N(CC(=O)NCc3ccccc3)CCc4cc(OC)c(OC)c...</td>\n",
       "      <td>119.0</td>\n",
       "      <td>8152.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>2.08</td>\n",
       "      <td>3.91</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>1-SORA_10_E</th>\n",
       "      <td>1-SORA_10</td>\n",
       "      <td>1-SORA</td>\n",
       "      <td>CHEMBL490489</td>\n",
       "      <td>10278102.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>c1c(c(cc2c1CC[N@@H+]([C@H]2Cc1cc(c(cc1)OC)OC)C...</td>\n",
       "      <td>COc1ccc(CC2N(CC(=O)NCc3ccccc3)CCc4cc(OC)c(OC)c...</td>\n",
       "      <td>119.0</td>\n",
       "      <td>8152.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>2.08</td>\n",
       "      <td>3.91</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>1-SORA_10_F</th>\n",
       "      <td>1-SORA_10</td>\n",
       "      <td>1-SORA</td>\n",
       "      <td>CHEMBL490489</td>\n",
       "      <td>10278102.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>c1c(c(cc2c1CC[N@@H+]([C@@H]2Cc1cc(c(cc1)OC)OC)...</td>\n",
       "      <td>COc1ccc(CC2N(CC(=O)NCc3ccccc3)CCc4cc(OC)c(OC)c...</td>\n",
       "      <td>119.0</td>\n",
       "      <td>8152.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>2.08</td>\n",
       "      <td>3.91</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>1-SORA_1</th>\n",
       "      <td>1-SORA_1</td>\n",
       "      <td>1-SORA</td>\n",
       "      <td>CHEMBL291536</td>\n",
       "      <td>6604926.0</td>\n",
       "      <td>SB-334867-A|SB-334867</td>\n",
       "      <td>c12cc(ccc1nc(o2)C)NC(=O)Nc1c2c(ncc1)cccn2</td>\n",
       "      <td>Cc1oc2cc(NC(=O)Nc3ccnc4cccnc34)ccc2n1</td>\n",
       "      <td>40.0</td>\n",
       "      <td>1194.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>1.60</td>\n",
       "      <td>3.08</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>1-SORA_2_A</th>\n",
       "      <td>1-SORA_2</td>\n",
       "      <td>1-SORA</td>\n",
       "      <td>CHEMBL1334465</td>\n",
       "      <td>4331799.0</td>\n",
       "      <td>SB-408124</td>\n",
       "      <td>c1cc(ccc1N(C)C)NC(=O)Nc1c2c(nc(c1)C)c(cc(c2)F)F</td>\n",
       "      <td>CN(C)c1ccc(NC(=O)Nc2cc(C)nc3c(F)cc(F)cc23)cc1</td>\n",
       "      <td>27.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>22.00</td>\n",
       "      <td>1405.0</td>\n",
       "      <td>1.43</td>\n",
       "      <td>NaN</td>\n",
       "      <td>1.34</td>\n",
       "      <td>3.15</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>1-SORA_2_B</th>\n",
       "      <td>1-SORA_2</td>\n",
       "      <td>1-SORA</td>\n",
       "      <td>CHEMBL1334465</td>\n",
       "      <td>4331799.0</td>\n",
       "      <td>SB-408124</td>\n",
       "      <td>c1cc(ccc1[NH+](C)C)NC(=O)Nc1c2c(nc(c1)C)c(cc(c...</td>\n",
       "      <td>CN(C)c1ccc(NC(=O)Nc2cc(C)nc3c(F)cc(F)cc23)cc1</td>\n",
       "      <td>27.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>22.00</td>\n",
       "      <td>1405.0</td>\n",
       "      <td>1.43</td>\n",
       "      <td>NaN</td>\n",
       "      <td>1.34</td>\n",
       "      <td>3.15</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>1-SORA_3</th>\n",
       "      <td>1-SORA_3</td>\n",
       "      <td>1-SORA</td>\n",
       "      <td>CHEMBL2110363</td>\n",
       "      <td>10204153.0</td>\n",
       "      <td>SB-674042</td>\n",
       "      <td>c1cc(ccc1)c1nnc(o1)C[C@H]1N(CCC1)C(=O)c1nc(sc1...</td>\n",
       "      <td>Cc1nc(C(=O)N2CCC[C@H]2Cc3oc(nn3)c4ccccc4)c(s1)...</td>\n",
       "      <td>5.1</td>\n",
       "      <td>NaN</td>\n",
       "      <td>1.10</td>\n",
       "      <td>129.0</td>\n",
       "      <td>0.71</td>\n",
       "      <td>NaN</td>\n",
       "      <td>0.04</td>\n",
       "      <td>2.11</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>1-SORA_51_A</th>\n",
       "      <td>1-SORA_51</td>\n",
       "      <td>1-SORA</td>\n",
       "      <td>CHEMBL2413367</td>\n",
       "      <td>54765113.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>c1(cc2c(cc1OC)CC[N@@H+]([C@H]2Cc1cc(c(cc1)OC)O...</td>\n",
       "      <td>COc1ccc(C[C@@H]2N(CCc3cc(OC)c(OC)cc23)[C@@H](C...</td>\n",
       "      <td>6.0</td>\n",
       "      <td>417.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>0.78</td>\n",
       "      <td>2.62</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>1-SORA_51_B</th>\n",
       "      <td>1-SORA_51</td>\n",
       "      <td>1-SORA</td>\n",
       "      <td>CHEMBL2413367</td>\n",
       "      <td>54765113.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>c1(cc2c(cc1OC)CC[N@H+]([C@H]2Cc1cc(c(cc1)OC)OC...</td>\n",
       "      <td>COc1ccc(C[C@@H]2N(CCc3cc(OC)c(OC)cc23)[C@@H](C...</td>\n",
       "      <td>6.0</td>\n",
       "      <td>417.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>0.78</td>\n",
       "      <td>2.62</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>1-SORA_51_C</th>\n",
       "      <td>1-SORA_51</td>\n",
       "      <td>1-SORA</td>\n",
       "      <td>CHEMBL2413367</td>\n",
       "      <td>54765113.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>c1(cc2c(cc1OC)CCN([C@H]2Cc1cc(c(cc1)OC)OC)[C@@...</td>\n",
       "      <td>COc1ccc(C[C@@H]2N(CCc3cc(OC)c(OC)cc23)[C@@H](C...</td>\n",
       "      <td>6.0</td>\n",
       "      <td>417.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>0.78</td>\n",
       "      <td>2.62</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>1-SORA_54</th>\n",
       "      <td>1-SORA_54</td>\n",
       "      <td>1-SORA</td>\n",
       "      <td>CHEMBL3394848</td>\n",
       "      <td>77107594.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>c1cc(c(cc1)C(=O)N1C[C@@H](C(CC1)(F)F)Oc1nc2c(c...</td>\n",
       "      <td>FC1(F)CCN(C[C@@H]1Oc2ccc3ccccc3n2)C(=O)c4ccccc...</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>1.30</td>\n",
       "      <td>521.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>0.11</td>\n",
       "      <td>2.72</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>1-SORA-Nalfurafine-71</th>\n",
       "      <td>1-SORA-Nalfurafine-71</td>\n",
       "      <td>1-SORA</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>c1(ccccc1S(=O)(=O)N1[C@@H]2Cc3c4[C@@]5([C@]2(C...</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>23-Met_31</th>\n",
       "      <td>23-Met_31</td>\n",
       "      <td>DORA</td>\n",
       "      <td>CHEMBL3527503</td>\n",
       "      <td>118753333.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>C1CN([C@@H](CC1)CNC(=O)c1c(c(ccc1)O)CC(=O)[O-]...</td>\n",
       "      <td>Cc1nc(C(=O)N2CCCC[C@H]2CNC(=O)c3cccc(O)c3CC(=O...</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>28-Met_32_A</th>\n",
       "      <td>28-Met_32</td>\n",
       "      <td>DORA</td>\n",
       "      <td>CHEMBL3527393</td>\n",
       "      <td>118753319.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>C1CN([C@@H](CC1)CN1[C@H](Cc2c(C1=O)cccc2O)O)C(...</td>\n",
       "      <td>Cc1nc(C(=O)N2CCCC[C@H]2CN3C(O)Cc4c(O)cccc4C3=O...</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>28-Met_32_B</th>\n",
       "      <td>28-Met_32</td>\n",
       "      <td>DORA</td>\n",
       "      <td>CHEMBL3527393</td>\n",
       "      <td>118753319.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>C1CN([C@@H](CC1)CN1[C@@H](Cc2c(C1=O)cccc2O)O)C...</td>\n",
       "      <td>Cc1nc(C(=O)N2CCCC[C@H]2CN3C(O)Cc4c(O)cccc4C3=O...</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>2_SORA_4</th>\n",
       "      <td>2_SORA_4</td>\n",
       "      <td>2-SORA</td>\n",
       "      <td>CHEMBL359632</td>\n",
       "      <td>9869934.0</td>\n",
       "      <td>JNJ-10397049</td>\n",
       "      <td>c1c(c(ccc1Br)NC(=O)N[C@H]1COC(O[C@H]1c1ccccc1)...</td>\n",
       "      <td>CC1(C)OC[C@H](NC(=O)Nc2ccc(Br)cc2Br)[C@@H](O1)...</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>3160.00</td>\n",
       "      <td>5.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>3.50</td>\n",
       "      <td>0.70</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>2-SORA_52</th>\n",
       "      <td>2-SORA_52</td>\n",
       "      <td>2-SORA</td>\n",
       "      <td>CHEMBL3622324</td>\n",
       "      <td>122191740.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>c1nc(nc(c1Cl)N1CC[C@H](N(CC1)C(=O)c1ccccc1n1nc...</td>\n",
       "      <td>C[C@@H]1CCN(CCN1C(=O)c2ccccc2n3nccn3)c4nc(C)nc...</td>\n",
       "      <td>10000.0</td>\n",
       "      <td>48.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>4.00</td>\n",
       "      <td>1.68</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>2-SORA_53_A</th>\n",
       "      <td>2-SORA_53</td>\n",
       "      <td>2-SORA</td>\n",
       "      <td>CHEMBL3394842</td>\n",
       "      <td>46212134.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>c1cc(c(cc1)C(=O)N1C[C@@H](CC[C@H]1C)Oc1ccnc2c1...</td>\n",
       "      <td>C[C@@H]1CC[C@H](CN1C(=O)c2ccccc2n3nccn3)Oc4ccn...</td>\n",
       "      <td>3910.0</td>\n",
       "      <td>18.0</td>\n",
       "      <td>965.00</td>\n",
       "      <td>0.6</td>\n",
       "      <td>3.59</td>\n",
       "      <td>1.26</td>\n",
       "      <td>2.98</td>\n",
       "      <td>-0.22</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>...</th>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>DORA_15_C</th>\n",
       "      <td>DORA_15</td>\n",
       "      <td>DORA</td>\n",
       "      <td>CHEMBL455136</td>\n",
       "      <td>23727689.0</td>\n",
       "      <td>Almorexant</td>\n",
       "      <td>c12c([C@@H](N(CC1)[C@@H](C(=O)NC)c1ccccc1)CCc1...</td>\n",
       "      <td>CNC(=O)[C@H](N1CCc2cc(OC)c(OC)cc2[C@@H]1CCc3cc...</td>\n",
       "      <td>13.0</td>\n",
       "      <td>8.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>1.11</td>\n",
       "      <td>0.90</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>DORA_20</th>\n",
       "      <td>DORA_20</td>\n",
       "      <td>DORA</td>\n",
       "      <td>CHEMBL3667549</td>\n",
       "      <td>1301005.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>[C@H]1(CCCN1S(=O)(=O)c1ccc(s1)Br)C(=O)Nc1cccc(...</td>\n",
       "      <td>CSc1cccc(NC(=O)[C@@H]2CCCN2S(=O)(=O)c3ccc(Br)s...</td>\n",
       "      <td>21.0</td>\n",
       "      <td>10.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>1.32</td>\n",
       "      <td>1.00</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>DORA_21</th>\n",
       "      <td>DORA_21</td>\n",
       "      <td>DORA</td>\n",
       "      <td>CHEMBL3667554</td>\n",
       "      <td>26719840.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>[C@H]1(CCCN1S(=O)(=O)c1ccc(cc1)OC)C(=O)Nc1cccc...</td>\n",
       "      <td>COc1ccc(cc1)S(=O)(=O)N2CCC[C@H]2C(=O)Nc3cccc(S...</td>\n",
       "      <td>31.0</td>\n",
       "      <td>7.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>1.49</td>\n",
       "      <td>0.85</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>DORA_22</th>\n",
       "      <td>DORA_22</td>\n",
       "      <td>DORA</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>[C@H]1(CCCN1S(=O)(=O)c1ccc(cc1)C)C(=O)Nc1cc(cc...</td>\n",
       "      <td>NaN</td>\n",
       "      <td>60.0</td>\n",
       "      <td>11.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>1.78</td>\n",
       "      <td>1.04</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>DORA_24_A</th>\n",
       "      <td>DORA_24</td>\n",
       "      <td>DORA</td>\n",
       "      <td>CHEMBL1830956</td>\n",
       "      <td>56670285.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>C1CN([C@@H](CC1)CCOc1cc(c(cc1)Cl)Cl)C(=O)c1ccc...</td>\n",
       "      <td>COc1cccc(c1)C(=O)N2CCCCC2CCOc3ccc(Cl)c(Cl)c3</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>6.90</td>\n",
       "      <td>6.3</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>0.84</td>\n",
       "      <td>0.80</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>DORA_24_B</th>\n",
       "      <td>DORA_24</td>\n",
       "      <td>DORA</td>\n",
       "      <td>CHEMBL1830956</td>\n",
       "      <td>56670285.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>C1CN([C@H](CC1)CCOc1cc(c(cc1)Cl)Cl)C(=O)c1cccc...</td>\n",
       "      <td>COc1cccc(c1)C(=O)N2CCCCC2CCOc3ccc(Cl)c(Cl)c3</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>6.90</td>\n",
       "      <td>6.3</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>0.84</td>\n",
       "      <td>0.80</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>DORA_25_A</th>\n",
       "      <td>DORA_25</td>\n",
       "      <td>DORA</td>\n",
       "      <td>CHEMBL1830959</td>\n",
       "      <td>10201185.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>C1CN([C@@H](CC1)CCOc1ccc(cc1)F)C(=O)c1ccccc1c1...</td>\n",
       "      <td>Fc1ccc(OCCC2CCCCN2C(=O)c3ccccc3c4ccccc4)cc1</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>8.30</td>\n",
       "      <td>7.7</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>0.92</td>\n",
       "      <td>0.89</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>DORA_25_B</th>\n",
       "      <td>DORA_25</td>\n",
       "      <td>DORA</td>\n",
       "      <td>CHEMBL1830959</td>\n",
       "      <td>10201185.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>C1CN([C@H](CC1)CCOc1ccc(cc1)F)C(=O)c1ccccc1c1c...</td>\n",
       "      <td>Fc1ccc(OCCC2CCCCN2C(=O)c3ccccc3c4ccccc4)cc1</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>8.30</td>\n",
       "      <td>7.7</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>0.92</td>\n",
       "      <td>0.89</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>DORA_26</th>\n",
       "      <td>DORA_26</td>\n",
       "      <td>DORA</td>\n",
       "      <td>CHEMBL1830963</td>\n",
       "      <td>56683775.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>C1CN([C@@H](CC1)CNC(=O)c1ccc(cc1)F)C(=O)c1cccc...</td>\n",
       "      <td>Fc1ccc(cc1)C(=O)NC[C@@H]2CCCCN2C(=O)c3ccccc3c4...</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>9.90</td>\n",
       "      <td>9.6</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>1.00</td>\n",
       "      <td>0.98</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>DORA_28</th>\n",
       "      <td>DORA_28</td>\n",
       "      <td>DORA</td>\n",
       "      <td>CHEMBL1272307</td>\n",
       "      <td>25195495.0</td>\n",
       "      <td>SB-649868|GSK649868</td>\n",
       "      <td>C1CN([C@@H](CC1)CNC(=O)c1c2c(ccc1)occ2)C(=O)c1...</td>\n",
       "      <td>Cc1nc(C(=O)N2CCCC[C@H]2CNC(=O)c3cccc4occc34)c(...</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>9.40</td>\n",
       "      <td>9.5</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>0.97</td>\n",
       "      <td>0.98</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>DORA_33</th>\n",
       "      <td>DORA_33</td>\n",
       "      <td>DORA</td>\n",
       "      <td>CHEMBL3597953</td>\n",
       "      <td>122184039.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>C1CN([C@@H](CC1)CCOc1ccc(cc1)F)C(=O)c1nc(sc1c1...</td>\n",
       "      <td>Cc1nc(C(=O)N2CCCC[C@H]2CCOc3ccc(F)cc3)c(s1)c4c...</td>\n",
       "      <td>12.0</td>\n",
       "      <td>14.0</td>\n",
       "      <td>0.06</td>\n",
       "      <td>1.0</td>\n",
       "      <td>1.08</td>\n",
       "      <td>1.15</td>\n",
       "      <td>-1.22</td>\n",
       "      <td>0.00</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>DORA_34</th>\n",
       "      <td>DORA_34</td>\n",
       "      <td>DORA</td>\n",
       "      <td>CHEMBL3770745</td>\n",
       "      <td>25204740.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>CCN(CCN(C)c1oc2c(n1)cccc2)C(=O)c1cc(ccc1n1nccn1)C</td>\n",
       "      <td>CCN(CCN(C)c1oc2ccccc2n1)C(=O)c3cc(C)ccc3n4nccn4</td>\n",
       "      <td>13.0</td>\n",
       "      <td>18.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>1.11</td>\n",
       "      <td>1.26</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>DORA_35</th>\n",
       "      <td>DORA_35</td>\n",
       "      <td>2-SORA</td>\n",
       "      <td>CHEMBL3586412</td>\n",
       "      <td>2796191.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>c1cc(cc2c1nc(s2)N1CCCN(CC1)C(=O)c1c(cccc1OC)OC)Cl</td>\n",
       "      <td>COc1cccc(OC)c1C(=O)N2CCCN(CC2)c3nc4ccc(Cl)cc4s3</td>\n",
       "      <td>630.0</td>\n",
       "      <td>98.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>2.80</td>\n",
       "      <td>1.99</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>DORA_36</th>\n",
       "      <td>DORA_36</td>\n",
       "      <td>DORA</td>\n",
       "      <td>CHEMBL469146</td>\n",
       "      <td>24882716.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>c1ccc2c(c1)cnc(n2)N1CCCN(CC1)C(=O)c1cc(ccc1n1n...</td>\n",
       "      <td>Cc1ccc(c(c1)C(=O)N2CCCN(CC2)c3ncc4ccccc4n3)n5n...</td>\n",
       "      <td>29.0</td>\n",
       "      <td>27.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>1.46</td>\n",
       "      <td>1.43</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>DORA_37_A</th>\n",
       "      <td>DORA_37</td>\n",
       "      <td>DORA</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>c1(ccc2c(c1)cnc(n2)N1CC[C@H]2N([C@H](C1)CC2)C(...</td>\n",
       "      <td>NaN</td>\n",
       "      <td>98.0</td>\n",
       "      <td>136.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>1.99</td>\n",
       "      <td>2.13</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>DORA_37_B</th>\n",
       "      <td>DORA_37</td>\n",
       "      <td>DORA</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>c1(ccc2c(c1)cnc(n2)N1CC[C@@H]2N([C@H](C1)CC2)C...</td>\n",
       "      <td>NaN</td>\n",
       "      <td>98.0</td>\n",
       "      <td>136.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>1.99</td>\n",
       "      <td>2.13</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>DORA_37_C</th>\n",
       "      <td>DORA_37</td>\n",
       "      <td>DORA</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>c1(ccc2c(c1)cnc(n2)N1CC[C@H]2N([C@@H](C1)CC2)C...</td>\n",
       "      <td>NaN</td>\n",
       "      <td>98.0</td>\n",
       "      <td>136.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>1.99</td>\n",
       "      <td>2.13</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>DORA_37_D</th>\n",
       "      <td>DORA_37</td>\n",
       "      <td>DORA</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>c1(ccc2c(c1)cnc(n2)N1CC[C@H]2N([C@@H](C1)CC2)C...</td>\n",
       "      <td>NaN</td>\n",
       "      <td>98.0</td>\n",
       "      <td>136.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>1.99</td>\n",
       "      <td>2.13</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>DORA_38</th>\n",
       "      <td>DORA_38</td>\n",
       "      <td>DORA</td>\n",
       "      <td>CHEMBL1083358</td>\n",
       "      <td>24808514.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>c1(ccc2c(c1)cnc(n2)N1CC[C@H](N(CC1)C(=O)c1cccc...</td>\n",
       "      <td>C[C@@H]1CCN(CCN1C(=O)c2ccccc2n3nccn3)c4ncc5cc(...</td>\n",
       "      <td>27.0</td>\n",
       "      <td>27.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>1.43</td>\n",
       "      <td>1.43</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>DORA_39</th>\n",
       "      <td>DORA_39</td>\n",
       "      <td>DORA</td>\n",
       "      <td>CHEMBL1083659</td>\n",
       "      <td>24965990.0</td>\n",
       "      <td>SUVOREXANT|MK-4305</td>\n",
       "      <td>c1(ccc2c(c1)nc(o2)N1CC[C@H](N(CC1)C(=O)c1cc(cc...</td>\n",
       "      <td>C[C@@H]1CCN(CCN1C(=O)c2cc(C)ccc2n3nccn3)c4oc5c...</td>\n",
       "      <td>50.0</td>\n",
       "      <td>56.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>1.70</td>\n",
       "      <td>1.75</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>DORA_56</th>\n",
       "      <td>DORA_56</td>\n",
       "      <td>DORA</td>\n",
       "      <td>CHEMBL3394829</td>\n",
       "      <td>45259003.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>c1cc(c(cc1)C(=O)N1C[C@@H](CC[C@H]1C)Oc1nccc2c1...</td>\n",
       "      <td>C[C@@H]1CC[C@H](CN1C(=O)c2ccccc2n3nccn3)Oc4ncc...</td>\n",
       "      <td>33.0</td>\n",
       "      <td>25.0</td>\n",
       "      <td>11.00</td>\n",
       "      <td>0.3</td>\n",
       "      <td>1.52</td>\n",
       "      <td>1.40</td>\n",
       "      <td>1.04</td>\n",
       "      <td>-0.52</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>DORA_70</th>\n",
       "      <td>DORA_70</td>\n",
       "      <td>DORA</td>\n",
       "      <td>CHEMBL3740099</td>\n",
       "      <td>72707143.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>c1c(c(c(cc1F)F)CN1c2ncccc2S(=O)(=O)N(C1=O)c1cc...</td>\n",
       "      <td>COc1cc(cnc1OC)N2C(=O)N(Cc3c(F)cc(F)cc3F)c4nccc...</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>DORA_71</th>\n",
       "      <td>DORA_71</td>\n",
       "      <td>DORA</td>\n",
       "      <td>CHEMBL3545367</td>\n",
       "      <td>56944144.0</td>\n",
       "      <td>E2006|LEMBOREXANT</td>\n",
       "      <td>n1cc(c(nc1C)C)OC[C@]1([C@H](C1)C(=O)Nc1ccc(cn1...</td>\n",
       "      <td>Cc1ncc(OC[C@]2(C[C@H]2C(=O)Nc3ccc(F)cn3)c4cccc...</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>5.70</td>\n",
       "      <td>3.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>0.76</td>\n",
       "      <td>0.48</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>DORA_7_A</th>\n",
       "      <td>DORA_7</td>\n",
       "      <td>DORA</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>c1ccc(NC(=O)N([C@@H]2c3nc4cccc(c4c(=O)n3CC2)C(...</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>DORA_7_B</th>\n",
       "      <td>DORA_7</td>\n",
       "      <td>DORA</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>c1ccc(NC(=O)N([C@H]2c3nc4cccc(c4c(=O)n3CC2)C(F...</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>DORA_8_A</th>\n",
       "      <td>DORA_8</td>\n",
       "      <td>DORA</td>\n",
       "      <td>CHEMBL429848</td>\n",
       "      <td>11960895.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>c1cc(ccc1)c1c(NC(=O)[C@H]2N(CCC2)C(=O)CSc2nc3c...</td>\n",
       "      <td>Cn1c(SCC(=O)N2CCC[C@H]2C(=O)Nc3ccccc3c4ccccc4)...</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>3.00</td>\n",
       "      <td>0.2</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>0.48</td>\n",
       "      <td>-0.70</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>DORA_8_B</th>\n",
       "      <td>DORA_8</td>\n",
       "      <td>DORA</td>\n",
       "      <td>CHEMBL429848</td>\n",
       "      <td>11960895.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>c1cc(ccc1)c1c(NC(=O)[C@H]2N(CCC2)C(=O)CSc2[nH+...</td>\n",
       "      <td>Cn1c(SCC(=O)N2CCC[C@H]2C(=O)Nc3ccccc3c4ccccc4)...</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>3.00</td>\n",
       "      <td>0.2</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>0.48</td>\n",
       "      <td>-0.70</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>DORA_9</th>\n",
       "      <td>DORA_9</td>\n",
       "      <td>DORA</td>\n",
       "      <td>CHEMBL454125</td>\n",
       "      <td>16752731.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>c1c(c(cc(c1)S(=O)(=O)N(c1c(ccc(c1)N(C)C)Cl)CC(...</td>\n",
       "      <td>CCN(Cc1cc(C)n(C)n1)C(=O)CN(c2cc(ccc2Cl)N(C)C)S...</td>\n",
       "      <td>6.0</td>\n",
       "      <td>4.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>0.78</td>\n",
       "      <td>0.60</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>Filorexant_50</th>\n",
       "      <td>Filorexant_50</td>\n",
       "      <td>DORA</td>\n",
       "      <td>CHEMBL2107822</td>\n",
       "      <td>25128145.0</td>\n",
       "      <td>FILOREXANT</td>\n",
       "      <td>Cc1ccc(c(c1)C(=O)N1C[C@@H](CC[C@H]1C)COc1ncc(c...</td>\n",
       "      <td>C[C@@H]1CC[C@@H](COc2ccc(F)cn2)CN1C(=O)c3cc(C)...</td>\n",
       "      <td>11.0</td>\n",
       "      <td>11.0</td>\n",
       "      <td>2.20</td>\n",
       "      <td>0.3</td>\n",
       "      <td>1.04</td>\n",
       "      <td>1.04</td>\n",
       "      <td>NaN</td>\n",
       "      <td>-0.52</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>ORA-74</th>\n",
       "      <td>ORA-74</td>\n",
       "      <td>DORA</td>\n",
       "      <td>CHEMBL3398482</td>\n",
       "      <td>57389637.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>c1c(c(ccc1)C(=O)N(CCn1nc(cc1)c1ncc(cc1)F)CC)n1...</td>\n",
       "      <td>CCN(CCn1ccc(n1)c2ccc(F)cn2)C(=O)c3ccccc3n4nccn4</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "    </tr>\n",
       "  </tbody>\n",
       "</table>\n",
       "<p>133 rows × 15 columns</p>\n",
       "</div>"
      ],
      "text/plain": [
       "                                        NAME LIG_TYPE       CHEMBLID  \\\n",
       "FILENAME                                                               \n",
       "15-Met_16                          15-Met_16     DORA  CHEMBL3542208   \n",
       "15-Met_17_A                        15-Met_17     DORA  CHEMBL3542244   \n",
       "15-Met_17_B                        15-Met_17     DORA  CHEMBL3542244   \n",
       "15-Met_18                          15-Met_18     DORA  CHEMBL3542266   \n",
       "15-Met_19_A                        15-Met_19     DORA  CHEMBL3542339   \n",
       "15-Met_19_B                        15-Met_19     DORA  CHEMBL3542339   \n",
       "15-Met_19_C                        15-Met_19     DORA  CHEMBL3542339   \n",
       "15-Met_19_D                        15-Met_19     DORA  CHEMBL3542339   \n",
       "15-Met_19_E                        15-Met_19     DORA  CHEMBL3542339   \n",
       "1-SORA_10_A                        1-SORA_10   1-SORA   CHEMBL490489   \n",
       "1-SORA_10_B                        1-SORA_10   1-SORA   CHEMBL490489   \n",
       "1-SORA_10_C                        1-SORA_10   1-SORA   CHEMBL490489   \n",
       "1-SORA_10_D                        1-SORA_10   1-SORA   CHEMBL490489   \n",
       "1-SORA_10_E                        1-SORA_10   1-SORA   CHEMBL490489   \n",
       "1-SORA_10_F                        1-SORA_10   1-SORA   CHEMBL490489   \n",
       "1-SORA_1                            1-SORA_1   1-SORA   CHEMBL291536   \n",
       "1-SORA_2_A                          1-SORA_2   1-SORA  CHEMBL1334465   \n",
       "1-SORA_2_B                          1-SORA_2   1-SORA  CHEMBL1334465   \n",
       "1-SORA_3                            1-SORA_3   1-SORA  CHEMBL2110363   \n",
       "1-SORA_51_A                        1-SORA_51   1-SORA  CHEMBL2413367   \n",
       "1-SORA_51_B                        1-SORA_51   1-SORA  CHEMBL2413367   \n",
       "1-SORA_51_C                        1-SORA_51   1-SORA  CHEMBL2413367   \n",
       "1-SORA_54                          1-SORA_54   1-SORA  CHEMBL3394848   \n",
       "1-SORA-Nalfurafine-71  1-SORA-Nalfurafine-71   1-SORA            NaN   \n",
       "23-Met_31                          23-Met_31     DORA  CHEMBL3527503   \n",
       "28-Met_32_A                        28-Met_32     DORA  CHEMBL3527393   \n",
       "28-Met_32_B                        28-Met_32     DORA  CHEMBL3527393   \n",
       "2_SORA_4                            2_SORA_4   2-SORA   CHEMBL359632   \n",
       "2-SORA_52                          2-SORA_52   2-SORA  CHEMBL3622324   \n",
       "2-SORA_53_A                        2-SORA_53   2-SORA  CHEMBL3394842   \n",
       "...                                      ...      ...            ...   \n",
       "DORA_15_C                            DORA_15     DORA   CHEMBL455136   \n",
       "DORA_20                              DORA_20     DORA  CHEMBL3667549   \n",
       "DORA_21                              DORA_21     DORA  CHEMBL3667554   \n",
       "DORA_22                              DORA_22     DORA            NaN   \n",
       "DORA_24_A                            DORA_24     DORA  CHEMBL1830956   \n",
       "DORA_24_B                            DORA_24     DORA  CHEMBL1830956   \n",
       "DORA_25_A                            DORA_25     DORA  CHEMBL1830959   \n",
       "DORA_25_B                            DORA_25     DORA  CHEMBL1830959   \n",
       "DORA_26                              DORA_26     DORA  CHEMBL1830963   \n",
       "DORA_28                              DORA_28     DORA  CHEMBL1272307   \n",
       "DORA_33                              DORA_33     DORA  CHEMBL3597953   \n",
       "DORA_34                              DORA_34     DORA  CHEMBL3770745   \n",
       "DORA_35                              DORA_35   2-SORA  CHEMBL3586412   \n",
       "DORA_36                              DORA_36     DORA   CHEMBL469146   \n",
       "DORA_37_A                            DORA_37     DORA            NaN   \n",
       "DORA_37_B                            DORA_37     DORA            NaN   \n",
       "DORA_37_C                            DORA_37     DORA            NaN   \n",
       "DORA_37_D                            DORA_37     DORA            NaN   \n",
       "DORA_38                              DORA_38     DORA  CHEMBL1083358   \n",
       "DORA_39                              DORA_39     DORA  CHEMBL1083659   \n",
       "DORA_56                              DORA_56     DORA  CHEMBL3394829   \n",
       "DORA_70                              DORA_70     DORA  CHEMBL3740099   \n",
       "DORA_71                              DORA_71     DORA  CHEMBL3545367   \n",
       "DORA_7_A                              DORA_7     DORA            NaN   \n",
       "DORA_7_B                              DORA_7     DORA            NaN   \n",
       "DORA_8_A                              DORA_8     DORA   CHEMBL429848   \n",
       "DORA_8_B                              DORA_8     DORA   CHEMBL429848   \n",
       "DORA_9                                DORA_9     DORA   CHEMBL454125   \n",
       "Filorexant_50                  Filorexant_50     DORA  CHEMBL2107822   \n",
       "ORA-74                                ORA-74     DORA  CHEMBL3398482   \n",
       "\n",
       "                       PUBCHEM_CID               SYNONYMS  \\\n",
       "FILENAME                                                    \n",
       "15-Met_16              102128903.0                    NaN   \n",
       "15-Met_17_A             44133419.0                    NaN   \n",
       "15-Met_17_B             44133419.0                    NaN   \n",
       "15-Met_18              118753420.0                    NaN   \n",
       "15-Met_19_A            102128904.0                    NaN   \n",
       "15-Met_19_B            102128904.0                    NaN   \n",
       "15-Met_19_C            102128904.0                    NaN   \n",
       "15-Met_19_D            102128904.0                    NaN   \n",
       "15-Met_19_E            102128904.0                    NaN   \n",
       "1-SORA_10_A             10278102.0                    NaN   \n",
       "1-SORA_10_B             10278102.0                    NaN   \n",
       "1-SORA_10_C             10278102.0                    NaN   \n",
       "1-SORA_10_D             10278102.0                    NaN   \n",
       "1-SORA_10_E             10278102.0                    NaN   \n",
       "1-SORA_10_F             10278102.0                    NaN   \n",
       "1-SORA_1                 6604926.0  SB-334867-A|SB-334867   \n",
       "1-SORA_2_A               4331799.0              SB-408124   \n",
       "1-SORA_2_B               4331799.0              SB-408124   \n",
       "1-SORA_3                10204153.0              SB-674042   \n",
       "1-SORA_51_A             54765113.0                    NaN   \n",
       "1-SORA_51_B             54765113.0                    NaN   \n",
       "1-SORA_51_C             54765113.0                    NaN   \n",
       "1-SORA_54               77107594.0                    NaN   \n",
       "1-SORA-Nalfurafine-71          NaN                    NaN   \n",
       "23-Met_31              118753333.0                    NaN   \n",
       "28-Met_32_A            118753319.0                    NaN   \n",
       "28-Met_32_B            118753319.0                    NaN   \n",
       "2_SORA_4                 9869934.0           JNJ-10397049   \n",
       "2-SORA_52              122191740.0                    NaN   \n",
       "2-SORA_53_A             46212134.0                    NaN   \n",
       "...                            ...                    ...   \n",
       "DORA_15_C               23727689.0             Almorexant   \n",
       "DORA_20                  1301005.0                    NaN   \n",
       "DORA_21                 26719840.0                    NaN   \n",
       "DORA_22                        NaN                    NaN   \n",
       "DORA_24_A               56670285.0                    NaN   \n",
       "DORA_24_B               56670285.0                    NaN   \n",
       "DORA_25_A               10201185.0                    NaN   \n",
       "DORA_25_B               10201185.0                    NaN   \n",
       "DORA_26                 56683775.0                    NaN   \n",
       "DORA_28                 25195495.0    SB-649868|GSK649868   \n",
       "DORA_33                122184039.0                    NaN   \n",
       "DORA_34                 25204740.0                    NaN   \n",
       "DORA_35                  2796191.0                    NaN   \n",
       "DORA_36                 24882716.0                    NaN   \n",
       "DORA_37_A                      NaN                    NaN   \n",
       "DORA_37_B                      NaN                    NaN   \n",
       "DORA_37_C                      NaN                    NaN   \n",
       "DORA_37_D                      NaN                    NaN   \n",
       "DORA_38                 24808514.0                    NaN   \n",
       "DORA_39                 24965990.0     SUVOREXANT|MK-4305   \n",
       "DORA_56                 45259003.0                    NaN   \n",
       "DORA_70                 72707143.0                    NaN   \n",
       "DORA_71                 56944144.0      E2006|LEMBOREXANT   \n",
       "DORA_7_A                       NaN                    NaN   \n",
       "DORA_7_B                       NaN                    NaN   \n",
       "DORA_8_A                11960895.0                    NaN   \n",
       "DORA_8_B                11960895.0                    NaN   \n",
       "DORA_9                  16752731.0                    NaN   \n",
       "Filorexant_50           25128145.0             FILOREXANT   \n",
       "ORA-74                  57389637.0                    NaN   \n",
       "\n",
       "                                                          LIGPREP_SMILES  \\\n",
       "FILENAME                                                                   \n",
       "15-Met_16              c1([n+](ccc2c1cc(c(c2)OC)OC)[C@@H](C(=O)NC)c1c...   \n",
       "15-Met_17_A            [C@H]1([NH2+]CCc2c1cc(c(c2)OC)OC)CCc1ccc(cc1)C...   \n",
       "15-Met_17_B             [C@H]1(NCCc2c1cc(c(c2)OC)OC)CCc1ccc(cc1)C(F)(F)F   \n",
       "15-Met_18              c1([n+](ccc2c1cc(c(c2)O)OC)[C@@H](C(=O)NC)c1cc...   \n",
       "15-Met_19_A            [C@H]1([N@H+](CCc2c1cc(c(c2)OC)O)[C@@H](C(=O)N...   \n",
       "15-Met_19_B            [C@H]1([N@@H+](CCc2c1cc(c(c2)OC)O)[C@@H](C(=O)...   \n",
       "15-Met_19_C            [C@H]1(N(CCc2c1cc(c(c2)OC)O)[C@@H](C(=O)NC)c1c...   \n",
       "15-Met_19_D            [C@H]1([N@H+](CCc2c1cc(c(c2)OC)[O-])[C@@H](C(=...   \n",
       "15-Met_19_E            [C@H]1([N@@H+](CCc2c1cc(c(c2)OC)[O-])[C@@H](C(...   \n",
       "1-SORA_10_A            c1c(c(cc2c1CCN([C@H]2Cc1cc(c(cc1)OC)OC)CC(=O)N...   \n",
       "1-SORA_10_B            c1c(c(cc2c1CCN([C@@H]2Cc1cc(c(cc1)OC)OC)CC(=O)...   \n",
       "1-SORA_10_C            c1c(c(cc2c1CC[N@H+]([C@H]2Cc1cc(c(cc1)OC)OC)CC...   \n",
       "1-SORA_10_D            c1c(c(cc2c1CC[N@H+]([C@@H]2Cc1cc(c(cc1)OC)OC)C...   \n",
       "1-SORA_10_E            c1c(c(cc2c1CC[N@@H+]([C@H]2Cc1cc(c(cc1)OC)OC)C...   \n",
       "1-SORA_10_F            c1c(c(cc2c1CC[N@@H+]([C@@H]2Cc1cc(c(cc1)OC)OC)...   \n",
       "1-SORA_1                       c12cc(ccc1nc(o2)C)NC(=O)Nc1c2c(ncc1)cccn2   \n",
       "1-SORA_2_A               c1cc(ccc1N(C)C)NC(=O)Nc1c2c(nc(c1)C)c(cc(c2)F)F   \n",
       "1-SORA_2_B             c1cc(ccc1[NH+](C)C)NC(=O)Nc1c2c(nc(c1)C)c(cc(c...   \n",
       "1-SORA_3               c1cc(ccc1)c1nnc(o1)C[C@H]1N(CCC1)C(=O)c1nc(sc1...   \n",
       "1-SORA_51_A            c1(cc2c(cc1OC)CC[N@@H+]([C@H]2Cc1cc(c(cc1)OC)O...   \n",
       "1-SORA_51_B            c1(cc2c(cc1OC)CC[N@H+]([C@H]2Cc1cc(c(cc1)OC)OC...   \n",
       "1-SORA_51_C            c1(cc2c(cc1OC)CCN([C@H]2Cc1cc(c(cc1)OC)OC)[C@@...   \n",
       "1-SORA_54              c1cc(c(cc1)C(=O)N1C[C@@H](C(CC1)(F)F)Oc1nc2c(c...   \n",
       "1-SORA-Nalfurafine-71  c1(ccccc1S(=O)(=O)N1[C@@H]2Cc3c4[C@@]5([C@]2(C...   \n",
       "23-Met_31              C1CN([C@@H](CC1)CNC(=O)c1c(c(ccc1)O)CC(=O)[O-]...   \n",
       "28-Met_32_A            C1CN([C@@H](CC1)CN1[C@H](Cc2c(C1=O)cccc2O)O)C(...   \n",
       "28-Met_32_B            C1CN([C@@H](CC1)CN1[C@@H](Cc2c(C1=O)cccc2O)O)C...   \n",
       "2_SORA_4               c1c(c(ccc1Br)NC(=O)N[C@H]1COC(O[C@H]1c1ccccc1)...   \n",
       "2-SORA_52              c1nc(nc(c1Cl)N1CC[C@H](N(CC1)C(=O)c1ccccc1n1nc...   \n",
       "2-SORA_53_A            c1cc(c(cc1)C(=O)N1C[C@@H](CC[C@H]1C)Oc1ccnc2c1...   \n",
       "...                                                                  ...   \n",
       "DORA_15_C              c12c([C@@H](N(CC1)[C@@H](C(=O)NC)c1ccccc1)CCc1...   \n",
       "DORA_20                [C@H]1(CCCN1S(=O)(=O)c1ccc(s1)Br)C(=O)Nc1cccc(...   \n",
       "DORA_21                [C@H]1(CCCN1S(=O)(=O)c1ccc(cc1)OC)C(=O)Nc1cccc...   \n",
       "DORA_22                [C@H]1(CCCN1S(=O)(=O)c1ccc(cc1)C)C(=O)Nc1cc(cc...   \n",
       "DORA_24_A              C1CN([C@@H](CC1)CCOc1cc(c(cc1)Cl)Cl)C(=O)c1ccc...   \n",
       "DORA_24_B              C1CN([C@H](CC1)CCOc1cc(c(cc1)Cl)Cl)C(=O)c1cccc...   \n",
       "DORA_25_A              C1CN([C@@H](CC1)CCOc1ccc(cc1)F)C(=O)c1ccccc1c1...   \n",
       "DORA_25_B              C1CN([C@H](CC1)CCOc1ccc(cc1)F)C(=O)c1ccccc1c1c...   \n",
       "DORA_26                C1CN([C@@H](CC1)CNC(=O)c1ccc(cc1)F)C(=O)c1cccc...   \n",
       "DORA_28                C1CN([C@@H](CC1)CNC(=O)c1c2c(ccc1)occ2)C(=O)c1...   \n",
       "DORA_33                C1CN([C@@H](CC1)CCOc1ccc(cc1)F)C(=O)c1nc(sc1c1...   \n",
       "DORA_34                CCN(CCN(C)c1oc2c(n1)cccc2)C(=O)c1cc(ccc1n1nccn1)C   \n",
       "DORA_35                c1cc(cc2c1nc(s2)N1CCCN(CC1)C(=O)c1c(cccc1OC)OC)Cl   \n",
       "DORA_36                c1ccc2c(c1)cnc(n2)N1CCCN(CC1)C(=O)c1cc(ccc1n1n...   \n",
       "DORA_37_A              c1(ccc2c(c1)cnc(n2)N1CC[C@H]2N([C@H](C1)CC2)C(...   \n",
       "DORA_37_B              c1(ccc2c(c1)cnc(n2)N1CC[C@@H]2N([C@H](C1)CC2)C...   \n",
       "DORA_37_C              c1(ccc2c(c1)cnc(n2)N1CC[C@H]2N([C@@H](C1)CC2)C...   \n",
       "DORA_37_D              c1(ccc2c(c1)cnc(n2)N1CC[C@H]2N([C@@H](C1)CC2)C...   \n",
       "DORA_38                c1(ccc2c(c1)cnc(n2)N1CC[C@H](N(CC1)C(=O)c1cccc...   \n",
       "DORA_39                c1(ccc2c(c1)nc(o2)N1CC[C@H](N(CC1)C(=O)c1cc(cc...   \n",
       "DORA_56                c1cc(c(cc1)C(=O)N1C[C@@H](CC[C@H]1C)Oc1nccc2c1...   \n",
       "DORA_70                c1c(c(c(cc1F)F)CN1c2ncccc2S(=O)(=O)N(C1=O)c1cc...   \n",
       "DORA_71                n1cc(c(nc1C)C)OC[C@]1([C@H](C1)C(=O)Nc1ccc(cn1...   \n",
       "DORA_7_A               c1ccc(NC(=O)N([C@@H]2c3nc4cccc(c4c(=O)n3CC2)C(...   \n",
       "DORA_7_B               c1ccc(NC(=O)N([C@H]2c3nc4cccc(c4c(=O)n3CC2)C(F...   \n",
       "DORA_8_A               c1cc(ccc1)c1c(NC(=O)[C@H]2N(CCC2)C(=O)CSc2nc3c...   \n",
       "DORA_8_B               c1cc(ccc1)c1c(NC(=O)[C@H]2N(CCC2)C(=O)CSc2[nH+...   \n",
       "DORA_9                 c1c(c(cc(c1)S(=O)(=O)N(c1c(ccc(c1)N(C)C)Cl)CC(...   \n",
       "Filorexant_50          Cc1ccc(c(c1)C(=O)N1C[C@@H](CC[C@H]1C)COc1ncc(c...   \n",
       "ORA-74                 c1c(c(ccc1)C(=O)N(CCn1nc(cc1)c1ncc(cc1)F)CC)n1...   \n",
       "\n",
       "                                                        CANONICAL_SMILES  \\\n",
       "FILENAME                                                                   \n",
       "15-Met_16              CNC(=O)[C@@H](c1ccccc1)[n+]2ccc3cc(OC)c(OC)cc3...   \n",
       "15-Met_17_A                COc1cc2CCN[C@@H](CCc3ccc(cc3)C(F)(F)F)c2cc1OC   \n",
       "15-Met_17_B                COc1cc2CCN[C@@H](CCc3ccc(cc3)C(F)(F)F)c2cc1OC   \n",
       "15-Met_18              CNC(=O)[C@@H](c1ccccc1)[n+]2ccc3cc(O)c(OC)cc3c...   \n",
       "15-Met_19_A            CNC(=O)[C@H](N1CCc2cc(OC)c(O)cc2[C@@H]1CCc3ccc...   \n",
       "15-Met_19_B            CNC(=O)[C@H](N1CCc2cc(OC)c(O)cc2[C@@H]1CCc3ccc...   \n",
       "15-Met_19_C            CNC(=O)[C@H](N1CCc2cc(OC)c(O)cc2[C@@H]1CCc3ccc...   \n",
       "15-Met_19_D            CNC(=O)[C@H](N1CCc2cc(OC)c(O)cc2[C@@H]1CCc3ccc...   \n",
       "15-Met_19_E            CNC(=O)[C@H](N1CCc2cc(OC)c(O)cc2[C@@H]1CCc3ccc...   \n",
       "1-SORA_10_A            COc1ccc(CC2N(CC(=O)NCc3ccccc3)CCc4cc(OC)c(OC)c...   \n",
       "1-SORA_10_B            COc1ccc(CC2N(CC(=O)NCc3ccccc3)CCc4cc(OC)c(OC)c...   \n",
       "1-SORA_10_C            COc1ccc(CC2N(CC(=O)NCc3ccccc3)CCc4cc(OC)c(OC)c...   \n",
       "1-SORA_10_D            COc1ccc(CC2N(CC(=O)NCc3ccccc3)CCc4cc(OC)c(OC)c...   \n",
       "1-SORA_10_E            COc1ccc(CC2N(CC(=O)NCc3ccccc3)CCc4cc(OC)c(OC)c...   \n",
       "1-SORA_10_F            COc1ccc(CC2N(CC(=O)NCc3ccccc3)CCc4cc(OC)c(OC)c...   \n",
       "1-SORA_1                           Cc1oc2cc(NC(=O)Nc3ccnc4cccnc34)ccc2n1   \n",
       "1-SORA_2_A                 CN(C)c1ccc(NC(=O)Nc2cc(C)nc3c(F)cc(F)cc23)cc1   \n",
       "1-SORA_2_B                 CN(C)c1ccc(NC(=O)Nc2cc(C)nc3c(F)cc(F)cc23)cc1   \n",
       "1-SORA_3               Cc1nc(C(=O)N2CCC[C@H]2Cc3oc(nn3)c4ccccc4)c(s1)...   \n",
       "1-SORA_51_A            COc1ccc(C[C@@H]2N(CCc3cc(OC)c(OC)cc23)[C@@H](C...   \n",
       "1-SORA_51_B            COc1ccc(C[C@@H]2N(CCc3cc(OC)c(OC)cc23)[C@@H](C...   \n",
       "1-SORA_51_C            COc1ccc(C[C@@H]2N(CCc3cc(OC)c(OC)cc23)[C@@H](C...   \n",
       "1-SORA_54              FC1(F)CCN(C[C@@H]1Oc2ccc3ccccc3n2)C(=O)c4ccccc...   \n",
       "1-SORA-Nalfurafine-71                                                NaN   \n",
       "23-Met_31              Cc1nc(C(=O)N2CCCC[C@H]2CNC(=O)c3cccc(O)c3CC(=O...   \n",
       "28-Met_32_A            Cc1nc(C(=O)N2CCCC[C@H]2CN3C(O)Cc4c(O)cccc4C3=O...   \n",
       "28-Met_32_B            Cc1nc(C(=O)N2CCCC[C@H]2CN3C(O)Cc4c(O)cccc4C3=O...   \n",
       "2_SORA_4               CC1(C)OC[C@H](NC(=O)Nc2ccc(Br)cc2Br)[C@@H](O1)...   \n",
       "2-SORA_52              C[C@@H]1CCN(CCN1C(=O)c2ccccc2n3nccn3)c4nc(C)nc...   \n",
       "2-SORA_53_A            C[C@@H]1CC[C@H](CN1C(=O)c2ccccc2n3nccn3)Oc4ccn...   \n",
       "...                                                                  ...   \n",
       "DORA_15_C              CNC(=O)[C@H](N1CCc2cc(OC)c(OC)cc2[C@@H]1CCc3cc...   \n",
       "DORA_20                CSc1cccc(NC(=O)[C@@H]2CCCN2S(=O)(=O)c3ccc(Br)s...   \n",
       "DORA_21                COc1ccc(cc1)S(=O)(=O)N2CCC[C@H]2C(=O)Nc3cccc(S...   \n",
       "DORA_22                                                              NaN   \n",
       "DORA_24_A                   COc1cccc(c1)C(=O)N2CCCCC2CCOc3ccc(Cl)c(Cl)c3   \n",
       "DORA_24_B                   COc1cccc(c1)C(=O)N2CCCCC2CCOc3ccc(Cl)c(Cl)c3   \n",
       "DORA_25_A                    Fc1ccc(OCCC2CCCCN2C(=O)c3ccccc3c4ccccc4)cc1   \n",
       "DORA_25_B                    Fc1ccc(OCCC2CCCCN2C(=O)c3ccccc3c4ccccc4)cc1   \n",
       "DORA_26                Fc1ccc(cc1)C(=O)NC[C@@H]2CCCCN2C(=O)c3ccccc3c4...   \n",
       "DORA_28                Cc1nc(C(=O)N2CCCC[C@H]2CNC(=O)c3cccc4occc34)c(...   \n",
       "DORA_33                Cc1nc(C(=O)N2CCCC[C@H]2CCOc3ccc(F)cc3)c(s1)c4c...   \n",
       "DORA_34                  CCN(CCN(C)c1oc2ccccc2n1)C(=O)c3cc(C)ccc3n4nccn4   \n",
       "DORA_35                  COc1cccc(OC)c1C(=O)N2CCCN(CC2)c3nc4ccc(Cl)cc4s3   \n",
       "DORA_36                Cc1ccc(c(c1)C(=O)N2CCCN(CC2)c3ncc4ccccc4n3)n5n...   \n",
       "DORA_37_A                                                            NaN   \n",
       "DORA_37_B                                                            NaN   \n",
       "DORA_37_C                                                            NaN   \n",
       "DORA_37_D                                                            NaN   \n",
       "DORA_38                C[C@@H]1CCN(CCN1C(=O)c2ccccc2n3nccn3)c4ncc5cc(...   \n",
       "DORA_39                C[C@@H]1CCN(CCN1C(=O)c2cc(C)ccc2n3nccn3)c4oc5c...   \n",
       "DORA_56                C[C@@H]1CC[C@H](CN1C(=O)c2ccccc2n3nccn3)Oc4ncc...   \n",
       "DORA_70                COc1cc(cnc1OC)N2C(=O)N(Cc3c(F)cc(F)cc3F)c4nccc...   \n",
       "DORA_71                Cc1ncc(OC[C@]2(C[C@H]2C(=O)Nc3ccc(F)cn3)c4cccc...   \n",
       "DORA_7_A                                                             NaN   \n",
       "DORA_7_B                                                             NaN   \n",
       "DORA_8_A               Cn1c(SCC(=O)N2CCC[C@H]2C(=O)Nc3ccccc3c4ccccc4)...   \n",
       "DORA_8_B               Cn1c(SCC(=O)N2CCC[C@H]2C(=O)Nc3ccccc3c4ccccc4)...   \n",
       "DORA_9                 CCN(Cc1cc(C)n(C)n1)C(=O)CN(c2cc(ccc2Cl)N(C)C)S...   \n",
       "Filorexant_50          C[C@@H]1CC[C@@H](COc2ccc(F)cn2)CN1C(=O)c3cc(C)...   \n",
       "ORA-74                   CCN(CCn1ccc(n1)c2ccc(F)cn2)C(=O)c3ccccc3n4nccn4   \n",
       "\n",
       "                       OX1_IC50  OX2_IC50   OX1_KI  OX2_KI  pIC50_OX1  \\\n",
       "FILENAME                                                                \n",
       "15-Met_16                   NaN       NaN      NaN     NaN        NaN   \n",
       "15-Met_17_A                 NaN       NaN      NaN     NaN        NaN   \n",
       "15-Met_17_B                 NaN       NaN      NaN     NaN        NaN   \n",
       "15-Met_18                   NaN       NaN      NaN     NaN        NaN   \n",
       "15-Met_19_A                 NaN       NaN    13.00     8.0        NaN   \n",
       "15-Met_19_B                 NaN       NaN    13.00     8.0        NaN   \n",
       "15-Met_19_C                 NaN       NaN    13.00     8.0        NaN   \n",
       "15-Met_19_D                 NaN       NaN    13.00     8.0        NaN   \n",
       "15-Met_19_E                 NaN       NaN    13.00     8.0        NaN   \n",
       "1-SORA_10_A               119.0    8152.0      NaN     NaN       2.08   \n",
       "1-SORA_10_B               119.0    8152.0      NaN     NaN       2.08   \n",
       "1-SORA_10_C               119.0    8152.0      NaN     NaN       2.08   \n",
       "1-SORA_10_D               119.0    8152.0      NaN     NaN       2.08   \n",
       "1-SORA_10_E               119.0    8152.0      NaN     NaN       2.08   \n",
       "1-SORA_10_F               119.0    8152.0      NaN     NaN       2.08   \n",
       "1-SORA_1                   40.0    1194.0      NaN     NaN       1.60   \n",
       "1-SORA_2_A                 27.0       NaN    22.00  1405.0       1.43   \n",
       "1-SORA_2_B                 27.0       NaN    22.00  1405.0       1.43   \n",
       "1-SORA_3                    5.1       NaN     1.10   129.0       0.71   \n",
       "1-SORA_51_A                 6.0     417.0      NaN     NaN       0.78   \n",
       "1-SORA_51_B                 6.0     417.0      NaN     NaN       0.78   \n",
       "1-SORA_51_C                 6.0     417.0      NaN     NaN       0.78   \n",
       "1-SORA_54                   NaN       NaN     1.30   521.0        NaN   \n",
       "1-SORA-Nalfurafine-71       NaN       NaN      NaN     NaN        NaN   \n",
       "23-Met_31                   NaN       NaN      NaN     NaN        NaN   \n",
       "28-Met_32_A                 NaN       NaN      NaN     NaN        NaN   \n",
       "28-Met_32_B                 NaN       NaN      NaN     NaN        NaN   \n",
       "2_SORA_4                    NaN       NaN  3160.00     5.0        NaN   \n",
       "2-SORA_52               10000.0      48.0      NaN     NaN       4.00   \n",
       "2-SORA_53_A              3910.0      18.0   965.00     0.6       3.59   \n",
       "...                         ...       ...      ...     ...        ...   \n",
       "DORA_15_C                  13.0       8.0      NaN     NaN       1.11   \n",
       "DORA_20                    21.0      10.0      NaN     NaN       1.32   \n",
       "DORA_21                    31.0       7.0      NaN     NaN       1.49   \n",
       "DORA_22                    60.0      11.0      NaN     NaN       1.78   \n",
       "DORA_24_A                   NaN       NaN     6.90     6.3        NaN   \n",
       "DORA_24_B                   NaN       NaN     6.90     6.3        NaN   \n",
       "DORA_25_A                   NaN       NaN     8.30     7.7        NaN   \n",
       "DORA_25_B                   NaN       NaN     8.30     7.7        NaN   \n",
       "DORA_26                     NaN       NaN     9.90     9.6        NaN   \n",
       "DORA_28                     NaN       NaN     9.40     9.5        NaN   \n",
       "DORA_33                    12.0      14.0     0.06     1.0       1.08   \n",
       "DORA_34                    13.0      18.0      NaN     NaN       1.11   \n",
       "DORA_35                   630.0      98.0      NaN     NaN       2.80   \n",
       "DORA_36                    29.0      27.0      NaN     NaN       1.46   \n",
       "DORA_37_A                  98.0     136.0      NaN     NaN       1.99   \n",
       "DORA_37_B                  98.0     136.0      NaN     NaN       1.99   \n",
       "DORA_37_C                  98.0     136.0      NaN     NaN       1.99   \n",
       "DORA_37_D                  98.0     136.0      NaN     NaN       1.99   \n",
       "DORA_38                    27.0      27.0      NaN     NaN       1.43   \n",
       "DORA_39                    50.0      56.0      NaN     NaN       1.70   \n",
       "DORA_56                    33.0      25.0    11.00     0.3       1.52   \n",
       "DORA_70                     NaN       NaN      NaN     NaN        NaN   \n",
       "DORA_71                     NaN       NaN     5.70     3.0        NaN   \n",
       "DORA_7_A                    NaN       NaN      NaN     NaN        NaN   \n",
       "DORA_7_B                    NaN       NaN      NaN     NaN        NaN   \n",
       "DORA_8_A                    NaN       NaN     3.00     0.2        NaN   \n",
       "DORA_8_B                    NaN       NaN     3.00     0.2        NaN   \n",
       "DORA_9                      6.0       4.0      NaN     NaN       0.78   \n",
       "Filorexant_50              11.0      11.0     2.20     0.3       1.04   \n",
       "ORA-74                      NaN       NaN      NaN     NaN        NaN   \n",
       "\n",
       "                       pIC50_OX2  LOG_OX1_KI  LOG_OX2_KI  \n",
       "FILENAME                                                  \n",
       "15-Met_16                    NaN         NaN         NaN  \n",
       "15-Met_17_A                  NaN         NaN         NaN  \n",
       "15-Met_17_B                  NaN         NaN         NaN  \n",
       "15-Met_18                    NaN         NaN         NaN  \n",
       "15-Met_19_A                  NaN        1.11        0.90  \n",
       "15-Met_19_B                  NaN        1.11        0.90  \n",
       "15-Met_19_C                  NaN        1.11        0.90  \n",
       "15-Met_19_D                  NaN        1.11        0.90  \n",
       "15-Met_19_E                  NaN        1.11        0.90  \n",
       "1-SORA_10_A                 3.91         NaN         NaN  \n",
       "1-SORA_10_B                 3.91         NaN         NaN  \n",
       "1-SORA_10_C                 3.91         NaN         NaN  \n",
       "1-SORA_10_D                 3.91         NaN         NaN  \n",
       "1-SORA_10_E                 3.91         NaN         NaN  \n",
       "1-SORA_10_F                 3.91         NaN         NaN  \n",
       "1-SORA_1                    3.08         NaN         NaN  \n",
       "1-SORA_2_A                   NaN        1.34        3.15  \n",
       "1-SORA_2_B                   NaN        1.34        3.15  \n",
       "1-SORA_3                     NaN        0.04        2.11  \n",
       "1-SORA_51_A                 2.62         NaN         NaN  \n",
       "1-SORA_51_B                 2.62         NaN         NaN  \n",
       "1-SORA_51_C                 2.62         NaN         NaN  \n",
       "1-SORA_54                    NaN        0.11        2.72  \n",
       "1-SORA-Nalfurafine-71        NaN         NaN         NaN  \n",
       "23-Met_31                    NaN         NaN         NaN  \n",
       "28-Met_32_A                  NaN         NaN         NaN  \n",
       "28-Met_32_B                  NaN         NaN         NaN  \n",
       "2_SORA_4                     NaN        3.50        0.70  \n",
       "2-SORA_52                   1.68         NaN         NaN  \n",
       "2-SORA_53_A                 1.26        2.98       -0.22  \n",
       "...                          ...         ...         ...  \n",
       "DORA_15_C                   0.90         NaN         NaN  \n",
       "DORA_20                     1.00         NaN         NaN  \n",
       "DORA_21                     0.85         NaN         NaN  \n",
       "DORA_22                     1.04         NaN         NaN  \n",
       "DORA_24_A                    NaN        0.84        0.80  \n",
       "DORA_24_B                    NaN        0.84        0.80  \n",
       "DORA_25_A                    NaN        0.92        0.89  \n",
       "DORA_25_B                    NaN        0.92        0.89  \n",
       "DORA_26                      NaN        1.00        0.98  \n",
       "DORA_28                      NaN        0.97        0.98  \n",
       "DORA_33                     1.15       -1.22        0.00  \n",
       "DORA_34                     1.26         NaN         NaN  \n",
       "DORA_35                     1.99         NaN         NaN  \n",
       "DORA_36                     1.43         NaN         NaN  \n",
       "DORA_37_A                   2.13         NaN         NaN  \n",
       "DORA_37_B                   2.13         NaN         NaN  \n",
       "DORA_37_C                   2.13         NaN         NaN  \n",
       "DORA_37_D                   2.13         NaN         NaN  \n",
       "DORA_38                     1.43         NaN         NaN  \n",
       "DORA_39                     1.75         NaN         NaN  \n",
       "DORA_56                     1.40        1.04       -0.52  \n",
       "DORA_70                      NaN         NaN         NaN  \n",
       "DORA_71                      NaN        0.76        0.48  \n",
       "DORA_7_A                     NaN         NaN         NaN  \n",
       "DORA_7_B                     NaN         NaN         NaN  \n",
       "DORA_8_A                     NaN        0.48       -0.70  \n",
       "DORA_8_B                     NaN        0.48       -0.70  \n",
       "DORA_9                      0.60         NaN         NaN  \n",
       "Filorexant_50               1.04         NaN       -0.52  \n",
       "ORA-74                       NaN         NaN         NaN  \n",
       "\n",
       "[133 rows x 15 columns]"
      ]
     },
     "execution_count": 2,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "mol_data = read_csv('ligand_metadata_sheet_short.csv', index_col=0)\n",
    "\n",
    "mol_data"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "## Reading Glide scores, and concatenating DataFrames"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "Next, we import the Glide and GlideXP docking data, and concatenate these columns to the molecular descriptor DataFrame."
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 3,
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/html": [
       "<div>\n",
       "<style scoped>\n",
       "    .dataframe tbody tr th:only-of-type {\n",
       "        vertical-align: middle;\n",
       "    }\n",
       "\n",
       "    .dataframe tbody tr th {\n",
       "        vertical-align: top;\n",
       "    }\n",
       "\n",
       "    .dataframe thead th {\n",
       "        text-align: right;\n",
       "    }\n",
       "</style>\n",
       "<table border=\"1\" class=\"dataframe\">\n",
       "  <thead>\n",
       "    <tr style=\"text-align: right;\">\n",
       "      <th></th>\n",
       "      <th>NAME</th>\n",
       "      <th>LIG_TYPE</th>\n",
       "      <th>CHEMBLID</th>\n",
       "      <th>PUBCHEM_CID</th>\n",
       "      <th>SYNONYMS</th>\n",
       "      <th>LIGPREP_SMILES</th>\n",
       "      <th>CANONICAL_SMILES</th>\n",
       "      <th>OX1_IC50</th>\n",
       "      <th>OX2_IC50</th>\n",
       "      <th>OX1_KI</th>\n",
       "      <th>OX2_KI</th>\n",
       "      <th>pIC50_OX1</th>\n",
       "      <th>pIC50_OX2</th>\n",
       "      <th>LOG_OX1_KI</th>\n",
       "      <th>LOG_OX2_KI</th>\n",
       "      <th>XP_SCORE</th>\n",
       "      <th>SP_SCORE</th>\n",
       "    </tr>\n",
       "  </thead>\n",
       "  <tbody>\n",
       "    <tr>\n",
       "      <th>1-SORA-Nalfurafine-71</th>\n",
       "      <td>1-SORA-Nalfurafine-71</td>\n",
       "      <td>1-SORA</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>c1(ccccc1S(=O)(=O)N1[C@@H]2Cc3c4[C@@]5([C@]2(C...</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>-7.045</td>\n",
       "      <td>-6.322</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>1-SORA_1</th>\n",
       "      <td>1-SORA_1</td>\n",
       "      <td>1-SORA</td>\n",
       "      <td>CHEMBL291536</td>\n",
       "      <td>6604926.0</td>\n",
       "      <td>SB-334867-A|SB-334867</td>\n",
       "      <td>c12cc(ccc1nc(o2)C)NC(=O)Nc1c2c(ncc1)cccn2</td>\n",
       "      <td>Cc1oc2cc(NC(=O)Nc3ccnc4cccnc34)ccc2n1</td>\n",
       "      <td>40.0</td>\n",
       "      <td>1194.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>1.60</td>\n",
       "      <td>3.08</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>-7.516</td>\n",
       "      <td>-6.359</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>1-SORA_10_A</th>\n",
       "      <td>1-SORA_10</td>\n",
       "      <td>1-SORA</td>\n",
       "      <td>CHEMBL490489</td>\n",
       "      <td>10278102.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>c1c(c(cc2c1CCN([C@H]2Cc1cc(c(cc1)OC)OC)CC(=O)N...</td>\n",
       "      <td>COc1ccc(CC2N(CC(=O)NCc3ccccc3)CCc4cc(OC)c(OC)c...</td>\n",
       "      <td>119.0</td>\n",
       "      <td>8152.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>2.08</td>\n",
       "      <td>3.91</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>-7.704</td>\n",
       "      <td>-7.247</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>1-SORA_10_B</th>\n",
       "      <td>1-SORA_10</td>\n",
       "      <td>1-SORA</td>\n",
       "      <td>CHEMBL490489</td>\n",
       "      <td>10278102.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>c1c(c(cc2c1CCN([C@@H]2Cc1cc(c(cc1)OC)OC)CC(=O)...</td>\n",
       "      <td>COc1ccc(CC2N(CC(=O)NCc3ccccc3)CCc4cc(OC)c(OC)c...</td>\n",
       "      <td>119.0</td>\n",
       "      <td>8152.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>2.08</td>\n",
       "      <td>3.91</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>-7.994</td>\n",
       "      <td>-6.294</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>1-SORA_10_C</th>\n",
       "      <td>1-SORA_10</td>\n",
       "      <td>1-SORA</td>\n",
       "      <td>CHEMBL490489</td>\n",
       "      <td>10278102.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>c1c(c(cc2c1CC[N@H+]([C@H]2Cc1cc(c(cc1)OC)OC)CC...</td>\n",
       "      <td>COc1ccc(CC2N(CC(=O)NCc3ccccc3)CCc4cc(OC)c(OC)c...</td>\n",
       "      <td>119.0</td>\n",
       "      <td>8152.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>2.08</td>\n",
       "      <td>3.91</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>-6.172</td>\n",
       "      <td>-5.723</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>1-SORA_10_D</th>\n",
       "      <td>1-SORA_10</td>\n",
       "      <td>1-SORA</td>\n",
       "      <td>CHEMBL490489</td>\n",
       "      <td>10278102.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>c1c(c(cc2c1CC[N@H+]([C@@H]2Cc1cc(c(cc1)OC)OC)C...</td>\n",
       "      <td>COc1ccc(CC2N(CC(=O)NCc3ccccc3)CCc4cc(OC)c(OC)c...</td>\n",
       "      <td>119.0</td>\n",
       "      <td>8152.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>2.08</td>\n",
       "      <td>3.91</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>-6.775</td>\n",
       "      <td>-5.748</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>1-SORA_10_E</th>\n",
       "      <td>1-SORA_10</td>\n",
       "      <td>1-SORA</td>\n",
       "      <td>CHEMBL490489</td>\n",
       "      <td>10278102.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>c1c(c(cc2c1CC[N@@H+]([C@H]2Cc1cc(c(cc1)OC)OC)C...</td>\n",
       "      <td>COc1ccc(CC2N(CC(=O)NCc3ccccc3)CCc4cc(OC)c(OC)c...</td>\n",
       "      <td>119.0</td>\n",
       "      <td>8152.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>2.08</td>\n",
       "      <td>3.91</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>-5.245</td>\n",
       "      <td>-5.543</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>1-SORA_10_F</th>\n",
       "      <td>1-SORA_10</td>\n",
       "      <td>1-SORA</td>\n",
       "      <td>CHEMBL490489</td>\n",
       "      <td>10278102.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>c1c(c(cc2c1CC[N@@H+]([C@@H]2Cc1cc(c(cc1)OC)OC)...</td>\n",
       "      <td>COc1ccc(CC2N(CC(=O)NCc3ccccc3)CCc4cc(OC)c(OC)c...</td>\n",
       "      <td>119.0</td>\n",
       "      <td>8152.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>2.08</td>\n",
       "      <td>3.91</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>-7.764</td>\n",
       "      <td>-6.705</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>1-SORA_2_A</th>\n",
       "      <td>1-SORA_2</td>\n",
       "      <td>1-SORA</td>\n",
       "      <td>CHEMBL1334465</td>\n",
       "      <td>4331799.0</td>\n",
       "      <td>SB-408124</td>\n",
       "      <td>c1cc(ccc1N(C)C)NC(=O)Nc1c2c(nc(c1)C)c(cc(c2)F)F</td>\n",
       "      <td>CN(C)c1ccc(NC(=O)Nc2cc(C)nc3c(F)cc(F)cc23)cc1</td>\n",
       "      <td>27.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>22.00</td>\n",
       "      <td>1405.0</td>\n",
       "      <td>1.43</td>\n",
       "      <td>NaN</td>\n",
       "      <td>1.34</td>\n",
       "      <td>3.15</td>\n",
       "      <td>-6.781</td>\n",
       "      <td>-7.306</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>1-SORA_2_B</th>\n",
       "      <td>1-SORA_2</td>\n",
       "      <td>1-SORA</td>\n",
       "      <td>CHEMBL1334465</td>\n",
       "      <td>4331799.0</td>\n",
       "      <td>SB-408124</td>\n",
       "      <td>c1cc(ccc1[NH+](C)C)NC(=O)Nc1c2c(nc(c1)C)c(cc(c...</td>\n",
       "      <td>CN(C)c1ccc(NC(=O)Nc2cc(C)nc3c(F)cc(F)cc23)cc1</td>\n",
       "      <td>27.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>22.00</td>\n",
       "      <td>1405.0</td>\n",
       "      <td>1.43</td>\n",
       "      <td>NaN</td>\n",
       "      <td>1.34</td>\n",
       "      <td>3.15</td>\n",
       "      <td>-5.448</td>\n",
       "      <td>-4.852</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>1-SORA_3</th>\n",
       "      <td>1-SORA_3</td>\n",
       "      <td>1-SORA</td>\n",
       "      <td>CHEMBL2110363</td>\n",
       "      <td>10204153.0</td>\n",
       "      <td>SB-674042</td>\n",
       "      <td>c1cc(ccc1)c1nnc(o1)C[C@H]1N(CCC1)C(=O)c1nc(sc1...</td>\n",
       "      <td>Cc1nc(C(=O)N2CCC[C@H]2Cc3oc(nn3)c4ccccc4)c(s1)...</td>\n",
       "      <td>5.1</td>\n",
       "      <td>NaN</td>\n",
       "      <td>1.10</td>\n",
       "      <td>129.0</td>\n",
       "      <td>0.71</td>\n",
       "      <td>NaN</td>\n",
       "      <td>0.04</td>\n",
       "      <td>2.11</td>\n",
       "      <td>-9.309</td>\n",
       "      <td>-8.815</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>1-SORA_51_A</th>\n",
       "      <td>1-SORA_51</td>\n",
       "      <td>1-SORA</td>\n",
       "      <td>CHEMBL2413367</td>\n",
       "      <td>54765113.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>c1(cc2c(cc1OC)CC[N@@H+]([C@H]2Cc1cc(c(cc1)OC)O...</td>\n",
       "      <td>COc1ccc(C[C@@H]2N(CCc3cc(OC)c(OC)cc23)[C@@H](C...</td>\n",
       "      <td>6.0</td>\n",
       "      <td>417.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>0.78</td>\n",
       "      <td>2.62</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>-6.469</td>\n",
       "      <td>-5.935</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>1-SORA_51_B</th>\n",
       "      <td>1-SORA_51</td>\n",
       "      <td>1-SORA</td>\n",
       "      <td>CHEMBL2413367</td>\n",
       "      <td>54765113.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>c1(cc2c(cc1OC)CC[N@H+]([C@H]2Cc1cc(c(cc1)OC)OC...</td>\n",
       "      <td>COc1ccc(C[C@@H]2N(CCc3cc(OC)c(OC)cc23)[C@@H](C...</td>\n",
       "      <td>6.0</td>\n",
       "      <td>417.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>0.78</td>\n",
       "      <td>2.62</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>-6.739</td>\n",
       "      <td>-6.507</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>1-SORA_51_C</th>\n",
       "      <td>1-SORA_51</td>\n",
       "      <td>1-SORA</td>\n",
       "      <td>CHEMBL2413367</td>\n",
       "      <td>54765113.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>c1(cc2c(cc1OC)CCN([C@H]2Cc1cc(c(cc1)OC)OC)[C@@...</td>\n",
       "      <td>COc1ccc(C[C@@H]2N(CCc3cc(OC)c(OC)cc23)[C@@H](C...</td>\n",
       "      <td>6.0</td>\n",
       "      <td>417.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>0.78</td>\n",
       "      <td>2.62</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>-6.808</td>\n",
       "      <td>-6.832</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>1-SORA_54</th>\n",
       "      <td>1-SORA_54</td>\n",
       "      <td>1-SORA</td>\n",
       "      <td>CHEMBL3394848</td>\n",
       "      <td>77107594.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>c1cc(c(cc1)C(=O)N1C[C@@H](C(CC1)(F)F)Oc1nc2c(c...</td>\n",
       "      <td>FC1(F)CCN(C[C@@H]1Oc2ccc3ccccc3n2)C(=O)c4ccccc...</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>1.30</td>\n",
       "      <td>521.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>0.11</td>\n",
       "      <td>2.72</td>\n",
       "      <td>-8.213</td>\n",
       "      <td>-8.305</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>15-Met_16</th>\n",
       "      <td>15-Met_16</td>\n",
       "      <td>DORA</td>\n",
       "      <td>CHEMBL3542208</td>\n",
       "      <td>102128903.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>c1([n+](ccc2c1cc(c(c2)OC)OC)[C@@H](C(=O)NC)c1c...</td>\n",
       "      <td>CNC(=O)[C@@H](c1ccccc1)[n+]2ccc3cc(OC)c(OC)cc3...</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>-6.254</td>\n",
       "      <td>-6.965</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>15-Met_17_A</th>\n",
       "      <td>15-Met_17</td>\n",
       "      <td>DORA</td>\n",
       "      <td>CHEMBL3542244</td>\n",
       "      <td>44133419.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>[C@H]1([NH2+]CCc2c1cc(c(c2)OC)OC)CCc1ccc(cc1)C...</td>\n",
       "      <td>COc1cc2CCN[C@@H](CCc3ccc(cc3)C(F)(F)F)c2cc1OC</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>-6.588</td>\n",
       "      <td>-7.366</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>15-Met_17_B</th>\n",
       "      <td>15-Met_17</td>\n",
       "      <td>DORA</td>\n",
       "      <td>CHEMBL3542244</td>\n",
       "      <td>44133419.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>[C@H]1(NCCc2c1cc(c(c2)OC)OC)CCc1ccc(cc1)C(F)(F)F</td>\n",
       "      <td>COc1cc2CCN[C@@H](CCc3ccc(cc3)C(F)(F)F)c2cc1OC</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>-4.991</td>\n",
       "      <td>-4.557</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>15-Met_18</th>\n",
       "      <td>15-Met_18</td>\n",
       "      <td>DORA</td>\n",
       "      <td>CHEMBL3542266</td>\n",
       "      <td>118753420.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>c1([n+](ccc2c1cc(c(c2)O)OC)[C@@H](C(=O)NC)c1cc...</td>\n",
       "      <td>CNC(=O)[C@@H](c1ccccc1)[n+]2ccc3cc(O)c(OC)cc3c...</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>-6.122</td>\n",
       "      <td>-6.948</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>15-Met_19_A</th>\n",
       "      <td>15-Met_19</td>\n",
       "      <td>DORA</td>\n",
       "      <td>CHEMBL3542339</td>\n",
       "      <td>102128904.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>[C@H]1([N@H+](CCc2c1cc(c(c2)OC)O)[C@@H](C(=O)N...</td>\n",
       "      <td>CNC(=O)[C@H](N1CCc2cc(OC)c(O)cc2[C@@H]1CCc3ccc...</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>13.00</td>\n",
       "      <td>8.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>1.11</td>\n",
       "      <td>0.90</td>\n",
       "      <td>-6.844</td>\n",
       "      <td>-5.907</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>15-Met_19_B</th>\n",
       "      <td>15-Met_19</td>\n",
       "      <td>DORA</td>\n",
       "      <td>CHEMBL3542339</td>\n",
       "      <td>102128904.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>[C@H]1([N@@H+](CCc2c1cc(c(c2)OC)O)[C@@H](C(=O)...</td>\n",
       "      <td>CNC(=O)[C@H](N1CCc2cc(OC)c(O)cc2[C@@H]1CCc3ccc...</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>13.00</td>\n",
       "      <td>8.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>1.11</td>\n",
       "      <td>0.90</td>\n",
       "      <td>-7.187</td>\n",
       "      <td>-5.519</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>15-Met_19_C</th>\n",
       "      <td>15-Met_19</td>\n",
       "      <td>DORA</td>\n",
       "      <td>CHEMBL3542339</td>\n",
       "      <td>102128904.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>[C@H]1(N(CCc2c1cc(c(c2)OC)O)[C@@H](C(=O)NC)c1c...</td>\n",
       "      <td>CNC(=O)[C@H](N1CCc2cc(OC)c(O)cc2[C@@H]1CCc3ccc...</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>13.00</td>\n",
       "      <td>8.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>1.11</td>\n",
       "      <td>0.90</td>\n",
       "      <td>-5.572</td>\n",
       "      <td>-5.128</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>15-Met_19_D</th>\n",
       "      <td>15-Met_19</td>\n",
       "      <td>DORA</td>\n",
       "      <td>CHEMBL3542339</td>\n",
       "      <td>102128904.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>[C@H]1([N@H+](CCc2c1cc(c(c2)OC)[O-])[C@@H](C(=...</td>\n",
       "      <td>CNC(=O)[C@H](N1CCc2cc(OC)c(O)cc2[C@@H]1CCc3ccc...</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>13.00</td>\n",
       "      <td>8.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>1.11</td>\n",
       "      <td>0.90</td>\n",
       "      <td>-4.121</td>\n",
       "      <td>-4.334</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>15-Met_19_E</th>\n",
       "      <td>15-Met_19</td>\n",
       "      <td>DORA</td>\n",
       "      <td>CHEMBL3542339</td>\n",
       "      <td>102128904.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>[C@H]1([N@@H+](CCc2c1cc(c(c2)OC)[O-])[C@@H](C(...</td>\n",
       "      <td>CNC(=O)[C@H](N1CCc2cc(OC)c(O)cc2[C@@H]1CCc3ccc...</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>13.00</td>\n",
       "      <td>8.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>1.11</td>\n",
       "      <td>0.90</td>\n",
       "      <td>-4.364</td>\n",
       "      <td>-3.034</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>2-SORA_52</th>\n",
       "      <td>2-SORA_52</td>\n",
       "      <td>2-SORA</td>\n",
       "      <td>CHEMBL3622324</td>\n",
       "      <td>122191740.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>c1nc(nc(c1Cl)N1CC[C@H](N(CC1)C(=O)c1ccccc1n1nc...</td>\n",
       "      <td>C[C@@H]1CCN(CCN1C(=O)c2ccccc2n3nccn3)c4nc(C)nc...</td>\n",
       "      <td>10000.0</td>\n",
       "      <td>48.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>4.00</td>\n",
       "      <td>1.68</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>-7.762</td>\n",
       "      <td>-8.439</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>2-SORA_53_A</th>\n",
       "      <td>2-SORA_53</td>\n",
       "      <td>2-SORA</td>\n",
       "      <td>CHEMBL3394842</td>\n",
       "      <td>46212134.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>c1cc(c(cc1)C(=O)N1C[C@@H](CC[C@H]1C)Oc1ccnc2c1...</td>\n",
       "      <td>C[C@@H]1CC[C@H](CN1C(=O)c2ccccc2n3nccn3)Oc4ccn...</td>\n",
       "      <td>3910.0</td>\n",
       "      <td>18.0</td>\n",
       "      <td>965.00</td>\n",
       "      <td>0.6</td>\n",
       "      <td>3.59</td>\n",
       "      <td>1.26</td>\n",
       "      <td>2.98</td>\n",
       "      <td>-0.22</td>\n",
       "      <td>-8.040</td>\n",
       "      <td>-9.001</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>2-SORA_53_B</th>\n",
       "      <td>2-SORA_53</td>\n",
       "      <td>2-SORA</td>\n",
       "      <td>CHEMBL3394841</td>\n",
       "      <td>46212185.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>c1cc(c(cc1)C(=O)N1C[C@@H](CC[C@H]1C)Oc1cc[nH+]...</td>\n",
       "      <td>CC1CCC(CN1C(=O)c2ccccc2n3nccn3)Oc4ccnc5c(F)cccc45</td>\n",
       "      <td>3910.0</td>\n",
       "      <td>18.0</td>\n",
       "      <td>965.00</td>\n",
       "      <td>0.6</td>\n",
       "      <td>3.59</td>\n",
       "      <td>1.26</td>\n",
       "      <td>2.98</td>\n",
       "      <td>-0.22</td>\n",
       "      <td>-7.722</td>\n",
       "      <td>-8.569</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>2-SORA_55_A</th>\n",
       "      <td>2-SORA_55</td>\n",
       "      <td>2-SORA</td>\n",
       "      <td>CHEMBL3394832</td>\n",
       "      <td>46211956.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>c1cc(c(cc1)C(=O)N1C[C@@H](CC[C@H]1C)Oc1cc[nH+]...</td>\n",
       "      <td>CC1CCC(CN1C(=O)c2ccccc2n3nccn3)Oc4ccnc5ccccc45</td>\n",
       "      <td>10000.0</td>\n",
       "      <td>47.0</td>\n",
       "      <td>2700.00</td>\n",
       "      <td>6.8</td>\n",
       "      <td>4.00</td>\n",
       "      <td>1.67</td>\n",
       "      <td>3.43</td>\n",
       "      <td>0.83</td>\n",
       "      <td>-8.434</td>\n",
       "      <td>-8.963</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>2-SORA_55_B</th>\n",
       "      <td>2-SORA_55</td>\n",
       "      <td>2-SORA</td>\n",
       "      <td>CHEMBL3394832</td>\n",
       "      <td>46211957.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>c1cc(c(cc1)C(=O)N1C[C@@H](CC[C@H]1C)Oc1ccnc2c1...</td>\n",
       "      <td>CC1CCC(CN1C(=O)c2ccccc2n3nccn3)Oc4ccnc5ccccc45</td>\n",
       "      <td>10000.0</td>\n",
       "      <td>47.0</td>\n",
       "      <td>2700.00</td>\n",
       "      <td>6.8</td>\n",
       "      <td>4.00</td>\n",
       "      <td>1.67</td>\n",
       "      <td>3.43</td>\n",
       "      <td>0.83</td>\n",
       "      <td>-6.418</td>\n",
       "      <td>-7.019</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>2-SORA_57_A</th>\n",
       "      <td>2-SORA_57</td>\n",
       "      <td>INACTIVE</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>c1cc(c(cc1)C(=O)N1C[C@@H](CC[C@H]1C)Oc1cc[nH+]...</td>\n",
       "      <td>NaN</td>\n",
       "      <td>30000.0</td>\n",
       "      <td>390.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>4.48</td>\n",
       "      <td>2.59</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>-7.769</td>\n",
       "      <td>-8.596</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>...</th>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>DORA_15_C</th>\n",
       "      <td>DORA_15</td>\n",
       "      <td>DORA</td>\n",
       "      <td>CHEMBL455136</td>\n",
       "      <td>23727689.0</td>\n",
       "      <td>Almorexant</td>\n",
       "      <td>c12c([C@@H](N(CC1)[C@@H](C(=O)NC)c1ccccc1)CCc1...</td>\n",
       "      <td>CNC(=O)[C@H](N1CCc2cc(OC)c(OC)cc2[C@@H]1CCc3cc...</td>\n",
       "      <td>13.0</td>\n",
       "      <td>8.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>1.11</td>\n",
       "      <td>0.90</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>-5.190</td>\n",
       "      <td>-5.382</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>DORA_20</th>\n",
       "      <td>DORA_20</td>\n",
       "      <td>DORA</td>\n",
       "      <td>CHEMBL3667549</td>\n",
       "      <td>1301005.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>[C@H]1(CCCN1S(=O)(=O)c1ccc(s1)Br)C(=O)Nc1cccc(...</td>\n",
       "      <td>CSc1cccc(NC(=O)[C@@H]2CCCN2S(=O)(=O)c3ccc(Br)s...</td>\n",
       "      <td>21.0</td>\n",
       "      <td>10.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>1.32</td>\n",
       "      <td>1.00</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>-6.862</td>\n",
       "      <td>-6.926</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>DORA_21</th>\n",
       "      <td>DORA_21</td>\n",
       "      <td>DORA</td>\n",
       "      <td>CHEMBL3667554</td>\n",
       "      <td>26719840.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>[C@H]1(CCCN1S(=O)(=O)c1ccc(cc1)OC)C(=O)Nc1cccc...</td>\n",
       "      <td>COc1ccc(cc1)S(=O)(=O)N2CCC[C@H]2C(=O)Nc3cccc(S...</td>\n",
       "      <td>31.0</td>\n",
       "      <td>7.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>1.49</td>\n",
       "      <td>0.85</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>-6.955</td>\n",
       "      <td>-7.061</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>DORA_22</th>\n",
       "      <td>DORA_22</td>\n",
       "      <td>DORA</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>[C@H]1(CCCN1S(=O)(=O)c1ccc(cc1)C)C(=O)Nc1cc(cc...</td>\n",
       "      <td>NaN</td>\n",
       "      <td>60.0</td>\n",
       "      <td>11.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>1.78</td>\n",
       "      <td>1.04</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>-7.689</td>\n",
       "      <td>-7.412</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>DORA_24_A</th>\n",
       "      <td>DORA_24</td>\n",
       "      <td>DORA</td>\n",
       "      <td>CHEMBL1830956</td>\n",
       "      <td>56670285.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>C1CN([C@@H](CC1)CCOc1cc(c(cc1)Cl)Cl)C(=O)c1ccc...</td>\n",
       "      <td>COc1cccc(c1)C(=O)N2CCCCC2CCOc3ccc(Cl)c(Cl)c3</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>6.90</td>\n",
       "      <td>6.3</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>0.84</td>\n",
       "      <td>0.80</td>\n",
       "      <td>-8.671</td>\n",
       "      <td>-7.599</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>DORA_24_B</th>\n",
       "      <td>DORA_24</td>\n",
       "      <td>DORA</td>\n",
       "      <td>CHEMBL1830956</td>\n",
       "      <td>56670285.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>C1CN([C@H](CC1)CCOc1cc(c(cc1)Cl)Cl)C(=O)c1cccc...</td>\n",
       "      <td>COc1cccc(c1)C(=O)N2CCCCC2CCOc3ccc(Cl)c(Cl)c3</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>6.90</td>\n",
       "      <td>6.3</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>0.84</td>\n",
       "      <td>0.80</td>\n",
       "      <td>-9.351</td>\n",
       "      <td>-8.253</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>DORA_25_A</th>\n",
       "      <td>DORA_25</td>\n",
       "      <td>DORA</td>\n",
       "      <td>CHEMBL1830959</td>\n",
       "      <td>10201185.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>C1CN([C@@H](CC1)CCOc1ccc(cc1)F)C(=O)c1ccccc1c1...</td>\n",
       "      <td>Fc1ccc(OCCC2CCCCN2C(=O)c3ccccc3c4ccccc4)cc1</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>8.30</td>\n",
       "      <td>7.7</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>0.92</td>\n",
       "      <td>0.89</td>\n",
       "      <td>-9.670</td>\n",
       "      <td>-8.167</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>DORA_25_B</th>\n",
       "      <td>DORA_25</td>\n",
       "      <td>DORA</td>\n",
       "      <td>CHEMBL1830959</td>\n",
       "      <td>10201185.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>C1CN([C@H](CC1)CCOc1ccc(cc1)F)C(=O)c1ccccc1c1c...</td>\n",
       "      <td>Fc1ccc(OCCC2CCCCN2C(=O)c3ccccc3c4ccccc4)cc1</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>8.30</td>\n",
       "      <td>7.7</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>0.92</td>\n",
       "      <td>0.89</td>\n",
       "      <td>-8.858</td>\n",
       "      <td>-8.777</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>DORA_26</th>\n",
       "      <td>DORA_26</td>\n",
       "      <td>DORA</td>\n",
       "      <td>CHEMBL1830963</td>\n",
       "      <td>56683775.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>C1CN([C@@H](CC1)CNC(=O)c1ccc(cc1)F)C(=O)c1cccc...</td>\n",
       "      <td>Fc1ccc(cc1)C(=O)NC[C@@H]2CCCCN2C(=O)c3ccccc3c4...</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>9.90</td>\n",
       "      <td>9.6</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>1.00</td>\n",
       "      <td>0.98</td>\n",
       "      <td>-8.826</td>\n",
       "      <td>-7.686</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>DORA_28</th>\n",
       "      <td>DORA_28</td>\n",
       "      <td>DORA</td>\n",
       "      <td>CHEMBL1272307</td>\n",
       "      <td>25195495.0</td>\n",
       "      <td>SB-649868|GSK649868</td>\n",
       "      <td>C1CN([C@@H](CC1)CNC(=O)c1c2c(ccc1)occ2)C(=O)c1...</td>\n",
       "      <td>Cc1nc(C(=O)N2CCCC[C@H]2CNC(=O)c3cccc4occc34)c(...</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>9.40</td>\n",
       "      <td>9.5</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>0.97</td>\n",
       "      <td>0.98</td>\n",
       "      <td>-9.497</td>\n",
       "      <td>-8.654</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>DORA_33</th>\n",
       "      <td>DORA_33</td>\n",
       "      <td>DORA</td>\n",
       "      <td>CHEMBL3597953</td>\n",
       "      <td>122184039.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>C1CN([C@@H](CC1)CCOc1ccc(cc1)F)C(=O)c1nc(sc1c1...</td>\n",
       "      <td>Cc1nc(C(=O)N2CCCC[C@H]2CCOc3ccc(F)cc3)c(s1)c4c...</td>\n",
       "      <td>12.0</td>\n",
       "      <td>14.0</td>\n",
       "      <td>0.06</td>\n",
       "      <td>1.0</td>\n",
       "      <td>1.08</td>\n",
       "      <td>1.15</td>\n",
       "      <td>-1.22</td>\n",
       "      <td>0.00</td>\n",
       "      <td>-8.579</td>\n",
       "      <td>-8.004</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>DORA_34</th>\n",
       "      <td>DORA_34</td>\n",
       "      <td>DORA</td>\n",
       "      <td>CHEMBL3770745</td>\n",
       "      <td>25204740.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>CCN(CCN(C)c1oc2c(n1)cccc2)C(=O)c1cc(ccc1n1nccn1)C</td>\n",
       "      <td>CCN(CCN(C)c1oc2ccccc2n1)C(=O)c3cc(C)ccc3n4nccn4</td>\n",
       "      <td>13.0</td>\n",
       "      <td>18.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>1.11</td>\n",
       "      <td>1.26</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>-8.032</td>\n",
       "      <td>-7.640</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>DORA_35</th>\n",
       "      <td>DORA_35</td>\n",
       "      <td>2-SORA</td>\n",
       "      <td>CHEMBL3586412</td>\n",
       "      <td>2796191.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>c1cc(cc2c1nc(s2)N1CCCN(CC1)C(=O)c1c(cccc1OC)OC)Cl</td>\n",
       "      <td>COc1cccc(OC)c1C(=O)N2CCCN(CC2)c3nc4ccc(Cl)cc4s3</td>\n",
       "      <td>630.0</td>\n",
       "      <td>98.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>2.80</td>\n",
       "      <td>1.99</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>-7.746</td>\n",
       "      <td>-8.368</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>DORA_36</th>\n",
       "      <td>DORA_36</td>\n",
       "      <td>DORA</td>\n",
       "      <td>CHEMBL469146</td>\n",
       "      <td>24882716.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>c1ccc2c(c1)cnc(n2)N1CCCN(CC1)C(=O)c1cc(ccc1n1n...</td>\n",
       "      <td>Cc1ccc(c(c1)C(=O)N2CCCN(CC2)c3ncc4ccccc4n3)n5n...</td>\n",
       "      <td>29.0</td>\n",
       "      <td>27.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>1.46</td>\n",
       "      <td>1.43</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>-8.106</td>\n",
       "      <td>-9.310</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>DORA_37_A</th>\n",
       "      <td>DORA_37</td>\n",
       "      <td>DORA</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>c1(ccc2c(c1)cnc(n2)N1CC[C@H]2N([C@H](C1)CC2)C(...</td>\n",
       "      <td>NaN</td>\n",
       "      <td>98.0</td>\n",
       "      <td>136.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>1.99</td>\n",
       "      <td>2.13</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>-8.329</td>\n",
       "      <td>-9.545</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>DORA_37_B</th>\n",
       "      <td>DORA_37</td>\n",
       "      <td>DORA</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>c1(ccc2c(c1)cnc(n2)N1CC[C@@H]2N([C@H](C1)CC2)C...</td>\n",
       "      <td>NaN</td>\n",
       "      <td>98.0</td>\n",
       "      <td>136.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>1.99</td>\n",
       "      <td>2.13</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>-6.952</td>\n",
       "      <td>-6.555</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>DORA_37_C</th>\n",
       "      <td>DORA_37</td>\n",
       "      <td>DORA</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>c1(ccc2c(c1)cnc(n2)N1CC[C@H]2N([C@@H](C1)CC2)C...</td>\n",
       "      <td>NaN</td>\n",
       "      <td>98.0</td>\n",
       "      <td>136.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>1.99</td>\n",
       "      <td>2.13</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>-8.331</td>\n",
       "      <td>-9.430</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>DORA_37_D</th>\n",
       "      <td>DORA_37</td>\n",
       "      <td>DORA</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>c1(ccc2c(c1)cnc(n2)N1CC[C@H]2N([C@@H](C1)CC2)C...</td>\n",
       "      <td>NaN</td>\n",
       "      <td>98.0</td>\n",
       "      <td>136.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>1.99</td>\n",
       "      <td>2.13</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>-8.331</td>\n",
       "      <td>-9.430</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>DORA_38</th>\n",
       "      <td>DORA_38</td>\n",
       "      <td>DORA</td>\n",
       "      <td>CHEMBL1083358</td>\n",
       "      <td>24808514.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>c1(ccc2c(c1)cnc(n2)N1CC[C@H](N(CC1)C(=O)c1cccc...</td>\n",
       "      <td>C[C@@H]1CCN(CCN1C(=O)c2ccccc2n3nccn3)c4ncc5cc(...</td>\n",
       "      <td>27.0</td>\n",
       "      <td>27.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>1.43</td>\n",
       "      <td>1.43</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>-8.577</td>\n",
       "      <td>-9.872</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>DORA_39</th>\n",
       "      <td>DORA_39</td>\n",
       "      <td>DORA</td>\n",
       "      <td>CHEMBL1083659</td>\n",
       "      <td>24965990.0</td>\n",
       "      <td>SUVOREXANT|MK-4305</td>\n",
       "      <td>c1(ccc2c(c1)nc(o2)N1CC[C@H](N(CC1)C(=O)c1cc(cc...</td>\n",
       "      <td>C[C@@H]1CCN(CCN1C(=O)c2cc(C)ccc2n3nccn3)c4oc5c...</td>\n",
       "      <td>50.0</td>\n",
       "      <td>56.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>1.70</td>\n",
       "      <td>1.75</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>-8.543</td>\n",
       "      <td>-9.607</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>DORA_56</th>\n",
       "      <td>DORA_56</td>\n",
       "      <td>DORA</td>\n",
       "      <td>CHEMBL3394829</td>\n",
       "      <td>45259003.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>c1cc(c(cc1)C(=O)N1C[C@@H](CC[C@H]1C)Oc1nccc2c1...</td>\n",
       "      <td>C[C@@H]1CC[C@H](CN1C(=O)c2ccccc2n3nccn3)Oc4ncc...</td>\n",
       "      <td>33.0</td>\n",
       "      <td>25.0</td>\n",
       "      <td>11.00</td>\n",
       "      <td>0.3</td>\n",
       "      <td>1.52</td>\n",
       "      <td>1.40</td>\n",
       "      <td>1.04</td>\n",
       "      <td>-0.52</td>\n",
       "      <td>-8.399</td>\n",
       "      <td>-8.760</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>DORA_70</th>\n",
       "      <td>DORA_70</td>\n",
       "      <td>DORA</td>\n",
       "      <td>CHEMBL3740099</td>\n",
       "      <td>72707143.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>c1c(c(c(cc1F)F)CN1c2ncccc2S(=O)(=O)N(C1=O)c1cc...</td>\n",
       "      <td>COc1cc(cnc1OC)N2C(=O)N(Cc3c(F)cc(F)cc3F)c4nccc...</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>-6.239</td>\n",
       "      <td>-6.804</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>DORA_71</th>\n",
       "      <td>DORA_71</td>\n",
       "      <td>DORA</td>\n",
       "      <td>CHEMBL3545367</td>\n",
       "      <td>56944144.0</td>\n",
       "      <td>E2006|LEMBOREXANT</td>\n",
       "      <td>n1cc(c(nc1C)C)OC[C@]1([C@H](C1)C(=O)Nc1ccc(cn1...</td>\n",
       "      <td>Cc1ncc(OC[C@]2(C[C@H]2C(=O)Nc3ccc(F)cn3)c4cccc...</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>5.70</td>\n",
       "      <td>3.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>0.76</td>\n",
       "      <td>0.48</td>\n",
       "      <td>-7.491</td>\n",
       "      <td>-7.568</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>DORA_7_A</th>\n",
       "      <td>DORA_7</td>\n",
       "      <td>DORA</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>c1ccc(NC(=O)N([C@@H]2c3nc4cccc(c4c(=O)n3CC2)C(...</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>-9.753</td>\n",
       "      <td>-8.902</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>DORA_7_B</th>\n",
       "      <td>DORA_7</td>\n",
       "      <td>DORA</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>c1ccc(NC(=O)N([C@H]2c3nc4cccc(c4c(=O)n3CC2)C(F...</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>-7.698</td>\n",
       "      <td>-7.558</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>DORA_8_A</th>\n",
       "      <td>DORA_8</td>\n",
       "      <td>DORA</td>\n",
       "      <td>CHEMBL429848</td>\n",
       "      <td>11960895.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>c1cc(ccc1)c1c(NC(=O)[C@H]2N(CCC2)C(=O)CSc2nc3c...</td>\n",
       "      <td>Cn1c(SCC(=O)N2CCC[C@H]2C(=O)Nc3ccccc3c4ccccc4)...</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>3.00</td>\n",
       "      <td>0.2</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>0.48</td>\n",
       "      <td>-0.70</td>\n",
       "      <td>-9.062</td>\n",
       "      <td>-8.323</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>DORA_8_B</th>\n",
       "      <td>DORA_8</td>\n",
       "      <td>DORA</td>\n",
       "      <td>CHEMBL429848</td>\n",
       "      <td>11960895.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>c1cc(ccc1)c1c(NC(=O)[C@H]2N(CCC2)C(=O)CSc2[nH+...</td>\n",
       "      <td>Cn1c(SCC(=O)N2CCC[C@H]2C(=O)Nc3ccccc3c4ccccc4)...</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>3.00</td>\n",
       "      <td>0.2</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>0.48</td>\n",
       "      <td>-0.70</td>\n",
       "      <td>-6.672</td>\n",
       "      <td>-7.630</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>DORA_9</th>\n",
       "      <td>DORA_9</td>\n",
       "      <td>DORA</td>\n",
       "      <td>CHEMBL454125</td>\n",
       "      <td>16752731.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>c1c(c(cc(c1)S(=O)(=O)N(c1c(ccc(c1)N(C)C)Cl)CC(...</td>\n",
       "      <td>CCN(Cc1cc(C)n(C)n1)C(=O)CN(c2cc(ccc2Cl)N(C)C)S...</td>\n",
       "      <td>6.0</td>\n",
       "      <td>4.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>0.78</td>\n",
       "      <td>0.60</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>-7.824</td>\n",
       "      <td>-9.303</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>Filorexant_50</th>\n",
       "      <td>Filorexant_50</td>\n",
       "      <td>DORA</td>\n",
       "      <td>CHEMBL2107822</td>\n",
       "      <td>25128145.0</td>\n",
       "      <td>FILOREXANT</td>\n",
       "      <td>Cc1ccc(c(c1)C(=O)N1C[C@@H](CC[C@H]1C)COc1ncc(c...</td>\n",
       "      <td>C[C@@H]1CC[C@@H](COc2ccc(F)cn2)CN1C(=O)c3cc(C)...</td>\n",
       "      <td>11.0</td>\n",
       "      <td>11.0</td>\n",
       "      <td>2.20</td>\n",
       "      <td>0.3</td>\n",
       "      <td>1.04</td>\n",
       "      <td>1.04</td>\n",
       "      <td>NaN</td>\n",
       "      <td>-0.52</td>\n",
       "      <td>-9.175</td>\n",
       "      <td>-9.273</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>ORA-74</th>\n",
       "      <td>ORA-74</td>\n",
       "      <td>DORA</td>\n",
       "      <td>CHEMBL3398482</td>\n",
       "      <td>57389637.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>c1c(c(ccc1)C(=O)N(CCn1nc(cc1)c1ncc(cc1)F)CC)n1...</td>\n",
       "      <td>CCN(CCn1ccc(n1)c2ccc(F)cn2)C(=O)c3ccccc3n4nccn4</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>-8.008</td>\n",
       "      <td>-8.374</td>\n",
       "    </tr>\n",
       "  </tbody>\n",
       "</table>\n",
       "<p>133 rows × 17 columns</p>\n",
       "</div>"
      ],
      "text/plain": [
       "                                        NAME  LIG_TYPE       CHEMBLID  \\\n",
       "1-SORA-Nalfurafine-71  1-SORA-Nalfurafine-71    1-SORA            NaN   \n",
       "1-SORA_1                            1-SORA_1    1-SORA   CHEMBL291536   \n",
       "1-SORA_10_A                        1-SORA_10    1-SORA   CHEMBL490489   \n",
       "1-SORA_10_B                        1-SORA_10    1-SORA   CHEMBL490489   \n",
       "1-SORA_10_C                        1-SORA_10    1-SORA   CHEMBL490489   \n",
       "1-SORA_10_D                        1-SORA_10    1-SORA   CHEMBL490489   \n",
       "1-SORA_10_E                        1-SORA_10    1-SORA   CHEMBL490489   \n",
       "1-SORA_10_F                        1-SORA_10    1-SORA   CHEMBL490489   \n",
       "1-SORA_2_A                          1-SORA_2    1-SORA  CHEMBL1334465   \n",
       "1-SORA_2_B                          1-SORA_2    1-SORA  CHEMBL1334465   \n",
       "1-SORA_3                            1-SORA_3    1-SORA  CHEMBL2110363   \n",
       "1-SORA_51_A                        1-SORA_51    1-SORA  CHEMBL2413367   \n",
       "1-SORA_51_B                        1-SORA_51    1-SORA  CHEMBL2413367   \n",
       "1-SORA_51_C                        1-SORA_51    1-SORA  CHEMBL2413367   \n",
       "1-SORA_54                          1-SORA_54    1-SORA  CHEMBL3394848   \n",
       "15-Met_16                          15-Met_16      DORA  CHEMBL3542208   \n",
       "15-Met_17_A                        15-Met_17      DORA  CHEMBL3542244   \n",
       "15-Met_17_B                        15-Met_17      DORA  CHEMBL3542244   \n",
       "15-Met_18                          15-Met_18      DORA  CHEMBL3542266   \n",
       "15-Met_19_A                        15-Met_19      DORA  CHEMBL3542339   \n",
       "15-Met_19_B                        15-Met_19      DORA  CHEMBL3542339   \n",
       "15-Met_19_C                        15-Met_19      DORA  CHEMBL3542339   \n",
       "15-Met_19_D                        15-Met_19      DORA  CHEMBL3542339   \n",
       "15-Met_19_E                        15-Met_19      DORA  CHEMBL3542339   \n",
       "2-SORA_52                          2-SORA_52    2-SORA  CHEMBL3622324   \n",
       "2-SORA_53_A                        2-SORA_53    2-SORA  CHEMBL3394842   \n",
       "2-SORA_53_B                        2-SORA_53    2-SORA  CHEMBL3394841   \n",
       "2-SORA_55_A                        2-SORA_55    2-SORA  CHEMBL3394832   \n",
       "2-SORA_55_B                        2-SORA_55    2-SORA  CHEMBL3394832   \n",
       "2-SORA_57_A                        2-SORA_57  INACTIVE            NaN   \n",
       "...                                      ...       ...            ...   \n",
       "DORA_15_C                            DORA_15      DORA   CHEMBL455136   \n",
       "DORA_20                              DORA_20      DORA  CHEMBL3667549   \n",
       "DORA_21                              DORA_21      DORA  CHEMBL3667554   \n",
       "DORA_22                              DORA_22      DORA            NaN   \n",
       "DORA_24_A                            DORA_24      DORA  CHEMBL1830956   \n",
       "DORA_24_B                            DORA_24      DORA  CHEMBL1830956   \n",
       "DORA_25_A                            DORA_25      DORA  CHEMBL1830959   \n",
       "DORA_25_B                            DORA_25      DORA  CHEMBL1830959   \n",
       "DORA_26                              DORA_26      DORA  CHEMBL1830963   \n",
       "DORA_28                              DORA_28      DORA  CHEMBL1272307   \n",
       "DORA_33                              DORA_33      DORA  CHEMBL3597953   \n",
       "DORA_34                              DORA_34      DORA  CHEMBL3770745   \n",
       "DORA_35                              DORA_35    2-SORA  CHEMBL3586412   \n",
       "DORA_36                              DORA_36      DORA   CHEMBL469146   \n",
       "DORA_37_A                            DORA_37      DORA            NaN   \n",
       "DORA_37_B                            DORA_37      DORA            NaN   \n",
       "DORA_37_C                            DORA_37      DORA            NaN   \n",
       "DORA_37_D                            DORA_37      DORA            NaN   \n",
       "DORA_38                              DORA_38      DORA  CHEMBL1083358   \n",
       "DORA_39                              DORA_39      DORA  CHEMBL1083659   \n",
       "DORA_56                              DORA_56      DORA  CHEMBL3394829   \n",
       "DORA_70                              DORA_70      DORA  CHEMBL3740099   \n",
       "DORA_71                              DORA_71      DORA  CHEMBL3545367   \n",
       "DORA_7_A                              DORA_7      DORA            NaN   \n",
       "DORA_7_B                              DORA_7      DORA            NaN   \n",
       "DORA_8_A                              DORA_8      DORA   CHEMBL429848   \n",
       "DORA_8_B                              DORA_8      DORA   CHEMBL429848   \n",
       "DORA_9                                DORA_9      DORA   CHEMBL454125   \n",
       "Filorexant_50                  Filorexant_50      DORA  CHEMBL2107822   \n",
       "ORA-74                                ORA-74      DORA  CHEMBL3398482   \n",
       "\n",
       "                       PUBCHEM_CID               SYNONYMS  \\\n",
       "1-SORA-Nalfurafine-71          NaN                    NaN   \n",
       "1-SORA_1                 6604926.0  SB-334867-A|SB-334867   \n",
       "1-SORA_10_A             10278102.0                    NaN   \n",
       "1-SORA_10_B             10278102.0                    NaN   \n",
       "1-SORA_10_C             10278102.0                    NaN   \n",
       "1-SORA_10_D             10278102.0                    NaN   \n",
       "1-SORA_10_E             10278102.0                    NaN   \n",
       "1-SORA_10_F             10278102.0                    NaN   \n",
       "1-SORA_2_A               4331799.0              SB-408124   \n",
       "1-SORA_2_B               4331799.0              SB-408124   \n",
       "1-SORA_3                10204153.0              SB-674042   \n",
       "1-SORA_51_A             54765113.0                    NaN   \n",
       "1-SORA_51_B             54765113.0                    NaN   \n",
       "1-SORA_51_C             54765113.0                    NaN   \n",
       "1-SORA_54               77107594.0                    NaN   \n",
       "15-Met_16              102128903.0                    NaN   \n",
       "15-Met_17_A             44133419.0                    NaN   \n",
       "15-Met_17_B             44133419.0                    NaN   \n",
       "15-Met_18              118753420.0                    NaN   \n",
       "15-Met_19_A            102128904.0                    NaN   \n",
       "15-Met_19_B            102128904.0                    NaN   \n",
       "15-Met_19_C            102128904.0                    NaN   \n",
       "15-Met_19_D            102128904.0                    NaN   \n",
       "15-Met_19_E            102128904.0                    NaN   \n",
       "2-SORA_52              122191740.0                    NaN   \n",
       "2-SORA_53_A             46212134.0                    NaN   \n",
       "2-SORA_53_B             46212185.0                    NaN   \n",
       "2-SORA_55_A             46211956.0                    NaN   \n",
       "2-SORA_55_B             46211957.0                    NaN   \n",
       "2-SORA_57_A                    NaN                    NaN   \n",
       "...                            ...                    ...   \n",
       "DORA_15_C               23727689.0             Almorexant   \n",
       "DORA_20                  1301005.0                    NaN   \n",
       "DORA_21                 26719840.0                    NaN   \n",
       "DORA_22                        NaN                    NaN   \n",
       "DORA_24_A               56670285.0                    NaN   \n",
       "DORA_24_B               56670285.0                    NaN   \n",
       "DORA_25_A               10201185.0                    NaN   \n",
       "DORA_25_B               10201185.0                    NaN   \n",
       "DORA_26                 56683775.0                    NaN   \n",
       "DORA_28                 25195495.0    SB-649868|GSK649868   \n",
       "DORA_33                122184039.0                    NaN   \n",
       "DORA_34                 25204740.0                    NaN   \n",
       "DORA_35                  2796191.0                    NaN   \n",
       "DORA_36                 24882716.0                    NaN   \n",
       "DORA_37_A                      NaN                    NaN   \n",
       "DORA_37_B                      NaN                    NaN   \n",
       "DORA_37_C                      NaN                    NaN   \n",
       "DORA_37_D                      NaN                    NaN   \n",
       "DORA_38                 24808514.0                    NaN   \n",
       "DORA_39                 24965990.0     SUVOREXANT|MK-4305   \n",
       "DORA_56                 45259003.0                    NaN   \n",
       "DORA_70                 72707143.0                    NaN   \n",
       "DORA_71                 56944144.0      E2006|LEMBOREXANT   \n",
       "DORA_7_A                       NaN                    NaN   \n",
       "DORA_7_B                       NaN                    NaN   \n",
       "DORA_8_A                11960895.0                    NaN   \n",
       "DORA_8_B                11960895.0                    NaN   \n",
       "DORA_9                  16752731.0                    NaN   \n",
       "Filorexant_50           25128145.0             FILOREXANT   \n",
       "ORA-74                  57389637.0                    NaN   \n",
       "\n",
       "                                                          LIGPREP_SMILES  \\\n",
       "1-SORA-Nalfurafine-71  c1(ccccc1S(=O)(=O)N1[C@@H]2Cc3c4[C@@]5([C@]2(C...   \n",
       "1-SORA_1                       c12cc(ccc1nc(o2)C)NC(=O)Nc1c2c(ncc1)cccn2   \n",
       "1-SORA_10_A            c1c(c(cc2c1CCN([C@H]2Cc1cc(c(cc1)OC)OC)CC(=O)N...   \n",
       "1-SORA_10_B            c1c(c(cc2c1CCN([C@@H]2Cc1cc(c(cc1)OC)OC)CC(=O)...   \n",
       "1-SORA_10_C            c1c(c(cc2c1CC[N@H+]([C@H]2Cc1cc(c(cc1)OC)OC)CC...   \n",
       "1-SORA_10_D            c1c(c(cc2c1CC[N@H+]([C@@H]2Cc1cc(c(cc1)OC)OC)C...   \n",
       "1-SORA_10_E            c1c(c(cc2c1CC[N@@H+]([C@H]2Cc1cc(c(cc1)OC)OC)C...   \n",
       "1-SORA_10_F            c1c(c(cc2c1CC[N@@H+]([C@@H]2Cc1cc(c(cc1)OC)OC)...   \n",
       "1-SORA_2_A               c1cc(ccc1N(C)C)NC(=O)Nc1c2c(nc(c1)C)c(cc(c2)F)F   \n",
       "1-SORA_2_B             c1cc(ccc1[NH+](C)C)NC(=O)Nc1c2c(nc(c1)C)c(cc(c...   \n",
       "1-SORA_3               c1cc(ccc1)c1nnc(o1)C[C@H]1N(CCC1)C(=O)c1nc(sc1...   \n",
       "1-SORA_51_A            c1(cc2c(cc1OC)CC[N@@H+]([C@H]2Cc1cc(c(cc1)OC)O...   \n",
       "1-SORA_51_B            c1(cc2c(cc1OC)CC[N@H+]([C@H]2Cc1cc(c(cc1)OC)OC...   \n",
       "1-SORA_51_C            c1(cc2c(cc1OC)CCN([C@H]2Cc1cc(c(cc1)OC)OC)[C@@...   \n",
       "1-SORA_54              c1cc(c(cc1)C(=O)N1C[C@@H](C(CC1)(F)F)Oc1nc2c(c...   \n",
       "15-Met_16              c1([n+](ccc2c1cc(c(c2)OC)OC)[C@@H](C(=O)NC)c1c...   \n",
       "15-Met_17_A            [C@H]1([NH2+]CCc2c1cc(c(c2)OC)OC)CCc1ccc(cc1)C...   \n",
       "15-Met_17_B             [C@H]1(NCCc2c1cc(c(c2)OC)OC)CCc1ccc(cc1)C(F)(F)F   \n",
       "15-Met_18              c1([n+](ccc2c1cc(c(c2)O)OC)[C@@H](C(=O)NC)c1cc...   \n",
       "15-Met_19_A            [C@H]1([N@H+](CCc2c1cc(c(c2)OC)O)[C@@H](C(=O)N...   \n",
       "15-Met_19_B            [C@H]1([N@@H+](CCc2c1cc(c(c2)OC)O)[C@@H](C(=O)...   \n",
       "15-Met_19_C            [C@H]1(N(CCc2c1cc(c(c2)OC)O)[C@@H](C(=O)NC)c1c...   \n",
       "15-Met_19_D            [C@H]1([N@H+](CCc2c1cc(c(c2)OC)[O-])[C@@H](C(=...   \n",
       "15-Met_19_E            [C@H]1([N@@H+](CCc2c1cc(c(c2)OC)[O-])[C@@H](C(...   \n",
       "2-SORA_52              c1nc(nc(c1Cl)N1CC[C@H](N(CC1)C(=O)c1ccccc1n1nc...   \n",
       "2-SORA_53_A            c1cc(c(cc1)C(=O)N1C[C@@H](CC[C@H]1C)Oc1ccnc2c1...   \n",
       "2-SORA_53_B            c1cc(c(cc1)C(=O)N1C[C@@H](CC[C@H]1C)Oc1cc[nH+]...   \n",
       "2-SORA_55_A            c1cc(c(cc1)C(=O)N1C[C@@H](CC[C@H]1C)Oc1cc[nH+]...   \n",
       "2-SORA_55_B            c1cc(c(cc1)C(=O)N1C[C@@H](CC[C@H]1C)Oc1ccnc2c1...   \n",
       "2-SORA_57_A            c1cc(c(cc1)C(=O)N1C[C@@H](CC[C@H]1C)Oc1cc[nH+]...   \n",
       "...                                                                  ...   \n",
       "DORA_15_C              c12c([C@@H](N(CC1)[C@@H](C(=O)NC)c1ccccc1)CCc1...   \n",
       "DORA_20                [C@H]1(CCCN1S(=O)(=O)c1ccc(s1)Br)C(=O)Nc1cccc(...   \n",
       "DORA_21                [C@H]1(CCCN1S(=O)(=O)c1ccc(cc1)OC)C(=O)Nc1cccc...   \n",
       "DORA_22                [C@H]1(CCCN1S(=O)(=O)c1ccc(cc1)C)C(=O)Nc1cc(cc...   \n",
       "DORA_24_A              C1CN([C@@H](CC1)CCOc1cc(c(cc1)Cl)Cl)C(=O)c1ccc...   \n",
       "DORA_24_B              C1CN([C@H](CC1)CCOc1cc(c(cc1)Cl)Cl)C(=O)c1cccc...   \n",
       "DORA_25_A              C1CN([C@@H](CC1)CCOc1ccc(cc1)F)C(=O)c1ccccc1c1...   \n",
       "DORA_25_B              C1CN([C@H](CC1)CCOc1ccc(cc1)F)C(=O)c1ccccc1c1c...   \n",
       "DORA_26                C1CN([C@@H](CC1)CNC(=O)c1ccc(cc1)F)C(=O)c1cccc...   \n",
       "DORA_28                C1CN([C@@H](CC1)CNC(=O)c1c2c(ccc1)occ2)C(=O)c1...   \n",
       "DORA_33                C1CN([C@@H](CC1)CCOc1ccc(cc1)F)C(=O)c1nc(sc1c1...   \n",
       "DORA_34                CCN(CCN(C)c1oc2c(n1)cccc2)C(=O)c1cc(ccc1n1nccn1)C   \n",
       "DORA_35                c1cc(cc2c1nc(s2)N1CCCN(CC1)C(=O)c1c(cccc1OC)OC)Cl   \n",
       "DORA_36                c1ccc2c(c1)cnc(n2)N1CCCN(CC1)C(=O)c1cc(ccc1n1n...   \n",
       "DORA_37_A              c1(ccc2c(c1)cnc(n2)N1CC[C@H]2N([C@H](C1)CC2)C(...   \n",
       "DORA_37_B              c1(ccc2c(c1)cnc(n2)N1CC[C@@H]2N([C@H](C1)CC2)C...   \n",
       "DORA_37_C              c1(ccc2c(c1)cnc(n2)N1CC[C@H]2N([C@@H](C1)CC2)C...   \n",
       "DORA_37_D              c1(ccc2c(c1)cnc(n2)N1CC[C@H]2N([C@@H](C1)CC2)C...   \n",
       "DORA_38                c1(ccc2c(c1)cnc(n2)N1CC[C@H](N(CC1)C(=O)c1cccc...   \n",
       "DORA_39                c1(ccc2c(c1)nc(o2)N1CC[C@H](N(CC1)C(=O)c1cc(cc...   \n",
       "DORA_56                c1cc(c(cc1)C(=O)N1C[C@@H](CC[C@H]1C)Oc1nccc2c1...   \n",
       "DORA_70                c1c(c(c(cc1F)F)CN1c2ncccc2S(=O)(=O)N(C1=O)c1cc...   \n",
       "DORA_71                n1cc(c(nc1C)C)OC[C@]1([C@H](C1)C(=O)Nc1ccc(cn1...   \n",
       "DORA_7_A               c1ccc(NC(=O)N([C@@H]2c3nc4cccc(c4c(=O)n3CC2)C(...   \n",
       "DORA_7_B               c1ccc(NC(=O)N([C@H]2c3nc4cccc(c4c(=O)n3CC2)C(F...   \n",
       "DORA_8_A               c1cc(ccc1)c1c(NC(=O)[C@H]2N(CCC2)C(=O)CSc2nc3c...   \n",
       "DORA_8_B               c1cc(ccc1)c1c(NC(=O)[C@H]2N(CCC2)C(=O)CSc2[nH+...   \n",
       "DORA_9                 c1c(c(cc(c1)S(=O)(=O)N(c1c(ccc(c1)N(C)C)Cl)CC(...   \n",
       "Filorexant_50          Cc1ccc(c(c1)C(=O)N1C[C@@H](CC[C@H]1C)COc1ncc(c...   \n",
       "ORA-74                 c1c(c(ccc1)C(=O)N(CCn1nc(cc1)c1ncc(cc1)F)CC)n1...   \n",
       "\n",
       "                                                        CANONICAL_SMILES  \\\n",
       "1-SORA-Nalfurafine-71                                                NaN   \n",
       "1-SORA_1                           Cc1oc2cc(NC(=O)Nc3ccnc4cccnc34)ccc2n1   \n",
       "1-SORA_10_A            COc1ccc(CC2N(CC(=O)NCc3ccccc3)CCc4cc(OC)c(OC)c...   \n",
       "1-SORA_10_B            COc1ccc(CC2N(CC(=O)NCc3ccccc3)CCc4cc(OC)c(OC)c...   \n",
       "1-SORA_10_C            COc1ccc(CC2N(CC(=O)NCc3ccccc3)CCc4cc(OC)c(OC)c...   \n",
       "1-SORA_10_D            COc1ccc(CC2N(CC(=O)NCc3ccccc3)CCc4cc(OC)c(OC)c...   \n",
       "1-SORA_10_E            COc1ccc(CC2N(CC(=O)NCc3ccccc3)CCc4cc(OC)c(OC)c...   \n",
       "1-SORA_10_F            COc1ccc(CC2N(CC(=O)NCc3ccccc3)CCc4cc(OC)c(OC)c...   \n",
       "1-SORA_2_A                 CN(C)c1ccc(NC(=O)Nc2cc(C)nc3c(F)cc(F)cc23)cc1   \n",
       "1-SORA_2_B                 CN(C)c1ccc(NC(=O)Nc2cc(C)nc3c(F)cc(F)cc23)cc1   \n",
       "1-SORA_3               Cc1nc(C(=O)N2CCC[C@H]2Cc3oc(nn3)c4ccccc4)c(s1)...   \n",
       "1-SORA_51_A            COc1ccc(C[C@@H]2N(CCc3cc(OC)c(OC)cc23)[C@@H](C...   \n",
       "1-SORA_51_B            COc1ccc(C[C@@H]2N(CCc3cc(OC)c(OC)cc23)[C@@H](C...   \n",
       "1-SORA_51_C            COc1ccc(C[C@@H]2N(CCc3cc(OC)c(OC)cc23)[C@@H](C...   \n",
       "1-SORA_54              FC1(F)CCN(C[C@@H]1Oc2ccc3ccccc3n2)C(=O)c4ccccc...   \n",
       "15-Met_16              CNC(=O)[C@@H](c1ccccc1)[n+]2ccc3cc(OC)c(OC)cc3...   \n",
       "15-Met_17_A                COc1cc2CCN[C@@H](CCc3ccc(cc3)C(F)(F)F)c2cc1OC   \n",
       "15-Met_17_B                COc1cc2CCN[C@@H](CCc3ccc(cc3)C(F)(F)F)c2cc1OC   \n",
       "15-Met_18              CNC(=O)[C@@H](c1ccccc1)[n+]2ccc3cc(O)c(OC)cc3c...   \n",
       "15-Met_19_A            CNC(=O)[C@H](N1CCc2cc(OC)c(O)cc2[C@@H]1CCc3ccc...   \n",
       "15-Met_19_B            CNC(=O)[C@H](N1CCc2cc(OC)c(O)cc2[C@@H]1CCc3ccc...   \n",
       "15-Met_19_C            CNC(=O)[C@H](N1CCc2cc(OC)c(O)cc2[C@@H]1CCc3ccc...   \n",
       "15-Met_19_D            CNC(=O)[C@H](N1CCc2cc(OC)c(O)cc2[C@@H]1CCc3ccc...   \n",
       "15-Met_19_E            CNC(=O)[C@H](N1CCc2cc(OC)c(O)cc2[C@@H]1CCc3ccc...   \n",
       "2-SORA_52              C[C@@H]1CCN(CCN1C(=O)c2ccccc2n3nccn3)c4nc(C)nc...   \n",
       "2-SORA_53_A            C[C@@H]1CC[C@H](CN1C(=O)c2ccccc2n3nccn3)Oc4ccn...   \n",
       "2-SORA_53_B            CC1CCC(CN1C(=O)c2ccccc2n3nccn3)Oc4ccnc5c(F)cccc45   \n",
       "2-SORA_55_A               CC1CCC(CN1C(=O)c2ccccc2n3nccn3)Oc4ccnc5ccccc45   \n",
       "2-SORA_55_B               CC1CCC(CN1C(=O)c2ccccc2n3nccn3)Oc4ccnc5ccccc45   \n",
       "2-SORA_57_A                                                          NaN   \n",
       "...                                                                  ...   \n",
       "DORA_15_C              CNC(=O)[C@H](N1CCc2cc(OC)c(OC)cc2[C@@H]1CCc3cc...   \n",
       "DORA_20                CSc1cccc(NC(=O)[C@@H]2CCCN2S(=O)(=O)c3ccc(Br)s...   \n",
       "DORA_21                COc1ccc(cc1)S(=O)(=O)N2CCC[C@H]2C(=O)Nc3cccc(S...   \n",
       "DORA_22                                                              NaN   \n",
       "DORA_24_A                   COc1cccc(c1)C(=O)N2CCCCC2CCOc3ccc(Cl)c(Cl)c3   \n",
       "DORA_24_B                   COc1cccc(c1)C(=O)N2CCCCC2CCOc3ccc(Cl)c(Cl)c3   \n",
       "DORA_25_A                    Fc1ccc(OCCC2CCCCN2C(=O)c3ccccc3c4ccccc4)cc1   \n",
       "DORA_25_B                    Fc1ccc(OCCC2CCCCN2C(=O)c3ccccc3c4ccccc4)cc1   \n",
       "DORA_26                Fc1ccc(cc1)C(=O)NC[C@@H]2CCCCN2C(=O)c3ccccc3c4...   \n",
       "DORA_28                Cc1nc(C(=O)N2CCCC[C@H]2CNC(=O)c3cccc4occc34)c(...   \n",
       "DORA_33                Cc1nc(C(=O)N2CCCC[C@H]2CCOc3ccc(F)cc3)c(s1)c4c...   \n",
       "DORA_34                  CCN(CCN(C)c1oc2ccccc2n1)C(=O)c3cc(C)ccc3n4nccn4   \n",
       "DORA_35                  COc1cccc(OC)c1C(=O)N2CCCN(CC2)c3nc4ccc(Cl)cc4s3   \n",
       "DORA_36                Cc1ccc(c(c1)C(=O)N2CCCN(CC2)c3ncc4ccccc4n3)n5n...   \n",
       "DORA_37_A                                                            NaN   \n",
       "DORA_37_B                                                            NaN   \n",
       "DORA_37_C                                                            NaN   \n",
       "DORA_37_D                                                            NaN   \n",
       "DORA_38                C[C@@H]1CCN(CCN1C(=O)c2ccccc2n3nccn3)c4ncc5cc(...   \n",
       "DORA_39                C[C@@H]1CCN(CCN1C(=O)c2cc(C)ccc2n3nccn3)c4oc5c...   \n",
       "DORA_56                C[C@@H]1CC[C@H](CN1C(=O)c2ccccc2n3nccn3)Oc4ncc...   \n",
       "DORA_70                COc1cc(cnc1OC)N2C(=O)N(Cc3c(F)cc(F)cc3F)c4nccc...   \n",
       "DORA_71                Cc1ncc(OC[C@]2(C[C@H]2C(=O)Nc3ccc(F)cn3)c4cccc...   \n",
       "DORA_7_A                                                             NaN   \n",
       "DORA_7_B                                                             NaN   \n",
       "DORA_8_A               Cn1c(SCC(=O)N2CCC[C@H]2C(=O)Nc3ccccc3c4ccccc4)...   \n",
       "DORA_8_B               Cn1c(SCC(=O)N2CCC[C@H]2C(=O)Nc3ccccc3c4ccccc4)...   \n",
       "DORA_9                 CCN(Cc1cc(C)n(C)n1)C(=O)CN(c2cc(ccc2Cl)N(C)C)S...   \n",
       "Filorexant_50          C[C@@H]1CC[C@@H](COc2ccc(F)cn2)CN1C(=O)c3cc(C)...   \n",
       "ORA-74                   CCN(CCn1ccc(n1)c2ccc(F)cn2)C(=O)c3ccccc3n4nccn4   \n",
       "\n",
       "                       OX1_IC50  OX2_IC50   OX1_KI  OX2_KI  pIC50_OX1  \\\n",
       "1-SORA-Nalfurafine-71       NaN       NaN      NaN     NaN        NaN   \n",
       "1-SORA_1                   40.0    1194.0      NaN     NaN       1.60   \n",
       "1-SORA_10_A               119.0    8152.0      NaN     NaN       2.08   \n",
       "1-SORA_10_B               119.0    8152.0      NaN     NaN       2.08   \n",
       "1-SORA_10_C               119.0    8152.0      NaN     NaN       2.08   \n",
       "1-SORA_10_D               119.0    8152.0      NaN     NaN       2.08   \n",
       "1-SORA_10_E               119.0    8152.0      NaN     NaN       2.08   \n",
       "1-SORA_10_F               119.0    8152.0      NaN     NaN       2.08   \n",
       "1-SORA_2_A                 27.0       NaN    22.00  1405.0       1.43   \n",
       "1-SORA_2_B                 27.0       NaN    22.00  1405.0       1.43   \n",
       "1-SORA_3                    5.1       NaN     1.10   129.0       0.71   \n",
       "1-SORA_51_A                 6.0     417.0      NaN     NaN       0.78   \n",
       "1-SORA_51_B                 6.0     417.0      NaN     NaN       0.78   \n",
       "1-SORA_51_C                 6.0     417.0      NaN     NaN       0.78   \n",
       "1-SORA_54                   NaN       NaN     1.30   521.0        NaN   \n",
       "15-Met_16                   NaN       NaN      NaN     NaN        NaN   \n",
       "15-Met_17_A                 NaN       NaN      NaN     NaN        NaN   \n",
       "15-Met_17_B                 NaN       NaN      NaN     NaN        NaN   \n",
       "15-Met_18                   NaN       NaN      NaN     NaN        NaN   \n",
       "15-Met_19_A                 NaN       NaN    13.00     8.0        NaN   \n",
       "15-Met_19_B                 NaN       NaN    13.00     8.0        NaN   \n",
       "15-Met_19_C                 NaN       NaN    13.00     8.0        NaN   \n",
       "15-Met_19_D                 NaN       NaN    13.00     8.0        NaN   \n",
       "15-Met_19_E                 NaN       NaN    13.00     8.0        NaN   \n",
       "2-SORA_52               10000.0      48.0      NaN     NaN       4.00   \n",
       "2-SORA_53_A              3910.0      18.0   965.00     0.6       3.59   \n",
       "2-SORA_53_B              3910.0      18.0   965.00     0.6       3.59   \n",
       "2-SORA_55_A             10000.0      47.0  2700.00     6.8       4.00   \n",
       "2-SORA_55_B             10000.0      47.0  2700.00     6.8       4.00   \n",
       "2-SORA_57_A             30000.0     390.0      NaN     NaN       4.48   \n",
       "...                         ...       ...      ...     ...        ...   \n",
       "DORA_15_C                  13.0       8.0      NaN     NaN       1.11   \n",
       "DORA_20                    21.0      10.0      NaN     NaN       1.32   \n",
       "DORA_21                    31.0       7.0      NaN     NaN       1.49   \n",
       "DORA_22                    60.0      11.0      NaN     NaN       1.78   \n",
       "DORA_24_A                   NaN       NaN     6.90     6.3        NaN   \n",
       "DORA_24_B                   NaN       NaN     6.90     6.3        NaN   \n",
       "DORA_25_A                   NaN       NaN     8.30     7.7        NaN   \n",
       "DORA_25_B                   NaN       NaN     8.30     7.7        NaN   \n",
       "DORA_26                     NaN       NaN     9.90     9.6        NaN   \n",
       "DORA_28                     NaN       NaN     9.40     9.5        NaN   \n",
       "DORA_33                    12.0      14.0     0.06     1.0       1.08   \n",
       "DORA_34                    13.0      18.0      NaN     NaN       1.11   \n",
       "DORA_35                   630.0      98.0      NaN     NaN       2.80   \n",
       "DORA_36                    29.0      27.0      NaN     NaN       1.46   \n",
       "DORA_37_A                  98.0     136.0      NaN     NaN       1.99   \n",
       "DORA_37_B                  98.0     136.0      NaN     NaN       1.99   \n",
       "DORA_37_C                  98.0     136.0      NaN     NaN       1.99   \n",
       "DORA_37_D                  98.0     136.0      NaN     NaN       1.99   \n",
       "DORA_38                    27.0      27.0      NaN     NaN       1.43   \n",
       "DORA_39                    50.0      56.0      NaN     NaN       1.70   \n",
       "DORA_56                    33.0      25.0    11.00     0.3       1.52   \n",
       "DORA_70                     NaN       NaN      NaN     NaN        NaN   \n",
       "DORA_71                     NaN       NaN     5.70     3.0        NaN   \n",
       "DORA_7_A                    NaN       NaN      NaN     NaN        NaN   \n",
       "DORA_7_B                    NaN       NaN      NaN     NaN        NaN   \n",
       "DORA_8_A                    NaN       NaN     3.00     0.2        NaN   \n",
       "DORA_8_B                    NaN       NaN     3.00     0.2        NaN   \n",
       "DORA_9                      6.0       4.0      NaN     NaN       0.78   \n",
       "Filorexant_50              11.0      11.0     2.20     0.3       1.04   \n",
       "ORA-74                      NaN       NaN      NaN     NaN        NaN   \n",
       "\n",
       "                       pIC50_OX2  LOG_OX1_KI  LOG_OX2_KI  XP_SCORE  SP_SCORE  \n",
       "1-SORA-Nalfurafine-71        NaN         NaN         NaN    -7.045    -6.322  \n",
       "1-SORA_1                    3.08         NaN         NaN    -7.516    -6.359  \n",
       "1-SORA_10_A                 3.91         NaN         NaN    -7.704    -7.247  \n",
       "1-SORA_10_B                 3.91         NaN         NaN    -7.994    -6.294  \n",
       "1-SORA_10_C                 3.91         NaN         NaN    -6.172    -5.723  \n",
       "1-SORA_10_D                 3.91         NaN         NaN    -6.775    -5.748  \n",
       "1-SORA_10_E                 3.91         NaN         NaN    -5.245    -5.543  \n",
       "1-SORA_10_F                 3.91         NaN         NaN    -7.764    -6.705  \n",
       "1-SORA_2_A                   NaN        1.34        3.15    -6.781    -7.306  \n",
       "1-SORA_2_B                   NaN        1.34        3.15    -5.448    -4.852  \n",
       "1-SORA_3                     NaN        0.04        2.11    -9.309    -8.815  \n",
       "1-SORA_51_A                 2.62         NaN         NaN    -6.469    -5.935  \n",
       "1-SORA_51_B                 2.62         NaN         NaN    -6.739    -6.507  \n",
       "1-SORA_51_C                 2.62         NaN         NaN    -6.808    -6.832  \n",
       "1-SORA_54                    NaN        0.11        2.72    -8.213    -8.305  \n",
       "15-Met_16                    NaN         NaN         NaN    -6.254    -6.965  \n",
       "15-Met_17_A                  NaN         NaN         NaN    -6.588    -7.366  \n",
       "15-Met_17_B                  NaN         NaN         NaN    -4.991    -4.557  \n",
       "15-Met_18                    NaN         NaN         NaN    -6.122    -6.948  \n",
       "15-Met_19_A                  NaN        1.11        0.90    -6.844    -5.907  \n",
       "15-Met_19_B                  NaN        1.11        0.90    -7.187    -5.519  \n",
       "15-Met_19_C                  NaN        1.11        0.90    -5.572    -5.128  \n",
       "15-Met_19_D                  NaN        1.11        0.90    -4.121    -4.334  \n",
       "15-Met_19_E                  NaN        1.11        0.90    -4.364    -3.034  \n",
       "2-SORA_52                   1.68         NaN         NaN    -7.762    -8.439  \n",
       "2-SORA_53_A                 1.26        2.98       -0.22    -8.040    -9.001  \n",
       "2-SORA_53_B                 1.26        2.98       -0.22    -7.722    -8.569  \n",
       "2-SORA_55_A                 1.67        3.43        0.83    -8.434    -8.963  \n",
       "2-SORA_55_B                 1.67        3.43        0.83    -6.418    -7.019  \n",
       "2-SORA_57_A                 2.59         NaN         NaN    -7.769    -8.596  \n",
       "...                          ...         ...         ...       ...       ...  \n",
       "DORA_15_C                   0.90         NaN         NaN    -5.190    -5.382  \n",
       "DORA_20                     1.00         NaN         NaN    -6.862    -6.926  \n",
       "DORA_21                     0.85         NaN         NaN    -6.955    -7.061  \n",
       "DORA_22                     1.04         NaN         NaN    -7.689    -7.412  \n",
       "DORA_24_A                    NaN        0.84        0.80    -8.671    -7.599  \n",
       "DORA_24_B                    NaN        0.84        0.80    -9.351    -8.253  \n",
       "DORA_25_A                    NaN        0.92        0.89    -9.670    -8.167  \n",
       "DORA_25_B                    NaN        0.92        0.89    -8.858    -8.777  \n",
       "DORA_26                      NaN        1.00        0.98    -8.826    -7.686  \n",
       "DORA_28                      NaN        0.97        0.98    -9.497    -8.654  \n",
       "DORA_33                     1.15       -1.22        0.00    -8.579    -8.004  \n",
       "DORA_34                     1.26         NaN         NaN    -8.032    -7.640  \n",
       "DORA_35                     1.99         NaN         NaN    -7.746    -8.368  \n",
       "DORA_36                     1.43         NaN         NaN    -8.106    -9.310  \n",
       "DORA_37_A                   2.13         NaN         NaN    -8.329    -9.545  \n",
       "DORA_37_B                   2.13         NaN         NaN    -6.952    -6.555  \n",
       "DORA_37_C                   2.13         NaN         NaN    -8.331    -9.430  \n",
       "DORA_37_D                   2.13         NaN         NaN    -8.331    -9.430  \n",
       "DORA_38                     1.43         NaN         NaN    -8.577    -9.872  \n",
       "DORA_39                     1.75         NaN         NaN    -8.543    -9.607  \n",
       "DORA_56                     1.40        1.04       -0.52    -8.399    -8.760  \n",
       "DORA_70                      NaN         NaN         NaN    -6.239    -6.804  \n",
       "DORA_71                      NaN        0.76        0.48    -7.491    -7.568  \n",
       "DORA_7_A                     NaN         NaN         NaN    -9.753    -8.902  \n",
       "DORA_7_B                     NaN         NaN         NaN    -7.698    -7.558  \n",
       "DORA_8_A                     NaN        0.48       -0.70    -9.062    -8.323  \n",
       "DORA_8_B                     NaN        0.48       -0.70    -6.672    -7.630  \n",
       "DORA_9                      0.60         NaN         NaN    -7.824    -9.303  \n",
       "Filorexant_50               1.04         NaN       -0.52    -9.175    -9.273  \n",
       "ORA-74                       NaN         NaN         NaN    -8.008    -8.374  \n",
       "\n",
       "[133 rows x 17 columns]"
      ]
     },
     "execution_count": 3,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "glideXP_4S0V = read_csv('4S0V_XP_Data.csv', index_col=0)\n",
    "glideXP_4ZJ8 = read_csv('4ZJ8_XP_Data.csv', index_col=0)\n",
    "glideXP_4ZJC = read_csv('4ZJC_XP_Data.csv', index_col=0)\n",
    "glideSP_4S0V = read_csv('4S0V_SP_Data.csv', index_col=0)\n",
    "glideSP_4ZJ8 = read_csv('4ZJ8_SP_Data.csv', index_col=0)\n",
    "glideSP_4ZJC = read_csv('4ZJC_SP_Data.csv', index_col=0)\n",
    "\n",
    "# Concatenate \n",
    "scores_4S0V = pd.concat([mol_data, glideXP_4S0V, glideSP_4S0V], axis=1)\n",
    "scores_4ZJ8 = pd.concat([mol_data, glideXP_4ZJ8, glideSP_4ZJ8], axis=1)\n",
    "scores_4ZJC = pd.concat([mol_data, glideXP_4ZJC, glideSP_4ZJC], axis=1)\n",
    "\n",
    "scores_4S0V"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "## Parsing AutoDock Vina rescoring data"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "Function to extract the binding affinity from an AutoDock Vina rescoring log file."
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 4,
   "metadata": {},
   "outputs": [],
   "source": [
    "def parse_logfile(log):\n",
    "    \"\"\"Extract lines containing data, and return a list of energy scores,\n",
    "    lower and upper-bound RMSD values.\n",
    "    Input: log - An AutoDock Vina log file.\n",
    "    \"\"\"\n",
    "    for line in log:\n",
    "        if line.startswith(\"Affinity:\"):\n",
    "            return  float(line.split()[1])"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "Extract and save the binding affinity of all the rescored Glide poses in the DataFrame."
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 5,
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/html": [
       "<div>\n",
       "<style scoped>\n",
       "    .dataframe tbody tr th:only-of-type {\n",
       "        vertical-align: middle;\n",
       "    }\n",
       "\n",
       "    .dataframe tbody tr th {\n",
       "        vertical-align: top;\n",
       "    }\n",
       "\n",
       "    .dataframe thead th {\n",
       "        text-align: right;\n",
       "    }\n",
       "</style>\n",
       "<table border=\"1\" class=\"dataframe\">\n",
       "  <thead>\n",
       "    <tr style=\"text-align: right;\">\n",
       "      <th></th>\n",
       "      <th>NAME</th>\n",
       "      <th>LIG_TYPE</th>\n",
       "      <th>CHEMBLID</th>\n",
       "      <th>PUBCHEM_CID</th>\n",
       "      <th>SYNONYMS</th>\n",
       "      <th>LIGPREP_SMILES</th>\n",
       "      <th>CANONICAL_SMILES</th>\n",
       "      <th>OX1_IC50</th>\n",
       "      <th>OX2_IC50</th>\n",
       "      <th>OX1_KI</th>\n",
       "      <th>OX2_KI</th>\n",
       "      <th>pIC50_OX1</th>\n",
       "      <th>pIC50_OX2</th>\n",
       "      <th>LOG_OX1_KI</th>\n",
       "      <th>LOG_OX2_KI</th>\n",
       "      <th>XP_SCORE</th>\n",
       "      <th>SP_SCORE</th>\n",
       "      <th>SP_VINA_RESCORED</th>\n",
       "      <th>XP_VINA_RESCORED</th>\n",
       "    </tr>\n",
       "  </thead>\n",
       "  <tbody>\n",
       "    <tr>\n",
       "      <th>1-SORA-Nalfurafine-71</th>\n",
       "      <td>1-SORA-Nalfurafine-71</td>\n",
       "      <td>1-SORA</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>c1(ccccc1S(=O)(=O)N1[C@@H]2Cc3c4[C@@]5([C@]2(C...</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>-6.333</td>\n",
       "      <td>-6.674</td>\n",
       "      <td>-9.00607</td>\n",
       "      <td>-6.80748</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>1-SORA_1</th>\n",
       "      <td>1-SORA_1</td>\n",
       "      <td>1-SORA</td>\n",
       "      <td>CHEMBL291536</td>\n",
       "      <td>6604926.0</td>\n",
       "      <td>SB-334867-A|SB-334867</td>\n",
       "      <td>c12cc(ccc1nc(o2)C)NC(=O)Nc1c2c(ncc1)cccn2</td>\n",
       "      <td>Cc1oc2cc(NC(=O)Nc3ccnc4cccnc34)ccc2n1</td>\n",
       "      <td>40.0</td>\n",
       "      <td>1194.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>1.60</td>\n",
       "      <td>3.08</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>-6.641</td>\n",
       "      <td>-6.773</td>\n",
       "      <td>-7.65008</td>\n",
       "      <td>-7.05350</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>1-SORA_10_A</th>\n",
       "      <td>1-SORA_10</td>\n",
       "      <td>1-SORA</td>\n",
       "      <td>CHEMBL490489</td>\n",
       "      <td>10278102.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>c1c(c(cc2c1CCN([C@H]2Cc1cc(c(cc1)OC)OC)CC(=O)N...</td>\n",
       "      <td>COc1ccc(CC2N(CC(=O)NCc3ccccc3)CCc4cc(OC)c(OC)c...</td>\n",
       "      <td>119.0</td>\n",
       "      <td>8152.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>2.08</td>\n",
       "      <td>3.91</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>-7.989</td>\n",
       "      <td>-6.146</td>\n",
       "      <td>-5.42915</td>\n",
       "      <td>-5.91634</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>1-SORA_10_B</th>\n",
       "      <td>1-SORA_10</td>\n",
       "      <td>1-SORA</td>\n",
       "      <td>CHEMBL490489</td>\n",
       "      <td>10278102.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>c1c(c(cc2c1CCN([C@@H]2Cc1cc(c(cc1)OC)OC)CC(=O)...</td>\n",
       "      <td>COc1ccc(CC2N(CC(=O)NCc3ccccc3)CCc4cc(OC)c(OC)c...</td>\n",
       "      <td>119.0</td>\n",
       "      <td>8152.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>2.08</td>\n",
       "      <td>3.91</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>-8.213</td>\n",
       "      <td>-6.711</td>\n",
       "      <td>-6.59462</td>\n",
       "      <td>-3.48512</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>1-SORA_10_C</th>\n",
       "      <td>1-SORA_10</td>\n",
       "      <td>1-SORA</td>\n",
       "      <td>CHEMBL490489</td>\n",
       "      <td>10278102.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>c1c(c(cc2c1CC[N@H+]([C@H]2Cc1cc(c(cc1)OC)OC)CC...</td>\n",
       "      <td>COc1ccc(CC2N(CC(=O)NCc3ccccc3)CCc4cc(OC)c(OC)c...</td>\n",
       "      <td>119.0</td>\n",
       "      <td>8152.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>2.08</td>\n",
       "      <td>3.91</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>-6.729</td>\n",
       "      <td>-5.977</td>\n",
       "      <td>-5.38389</td>\n",
       "      <td>-5.73287</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>1-SORA_10_D</th>\n",
       "      <td>1-SORA_10</td>\n",
       "      <td>1-SORA</td>\n",
       "      <td>CHEMBL490489</td>\n",
       "      <td>10278102.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>c1c(c(cc2c1CC[N@H+]([C@@H]2Cc1cc(c(cc1)OC)OC)C...</td>\n",
       "      <td>COc1ccc(CC2N(CC(=O)NCc3ccccc3)CCc4cc(OC)c(OC)c...</td>\n",
       "      <td>119.0</td>\n",
       "      <td>8152.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>2.08</td>\n",
       "      <td>3.91</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>-5.035</td>\n",
       "      <td>-4.874</td>\n",
       "      <td>-6.18562</td>\n",
       "      <td>-4.38168</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>1-SORA_10_E</th>\n",
       "      <td>1-SORA_10</td>\n",
       "      <td>1-SORA</td>\n",
       "      <td>CHEMBL490489</td>\n",
       "      <td>10278102.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>c1c(c(cc2c1CC[N@@H+]([C@H]2Cc1cc(c(cc1)OC)OC)C...</td>\n",
       "      <td>COc1ccc(CC2N(CC(=O)NCc3ccccc3)CCc4cc(OC)c(OC)c...</td>\n",
       "      <td>119.0</td>\n",
       "      <td>8152.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>2.08</td>\n",
       "      <td>3.91</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>-5.752</td>\n",
       "      <td>-4.911</td>\n",
       "      <td>-5.55408</td>\n",
       "      <td>-8.09357</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>1-SORA_10_F</th>\n",
       "      <td>1-SORA_10</td>\n",
       "      <td>1-SORA</td>\n",
       "      <td>CHEMBL490489</td>\n",
       "      <td>10278102.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>c1c(c(cc2c1CC[N@@H+]([C@@H]2Cc1cc(c(cc1)OC)OC)...</td>\n",
       "      <td>COc1ccc(CC2N(CC(=O)NCc3ccccc3)CCc4cc(OC)c(OC)c...</td>\n",
       "      <td>119.0</td>\n",
       "      <td>8152.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>2.08</td>\n",
       "      <td>3.91</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>-6.719</td>\n",
       "      <td>-5.933</td>\n",
       "      <td>-6.02847</td>\n",
       "      <td>-4.16492</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>1-SORA_2_A</th>\n",
       "      <td>1-SORA_2</td>\n",
       "      <td>1-SORA</td>\n",
       "      <td>CHEMBL1334465</td>\n",
       "      <td>4331799.0</td>\n",
       "      <td>SB-408124</td>\n",
       "      <td>c1cc(ccc1N(C)C)NC(=O)Nc1c2c(nc(c1)C)c(cc(c2)F)F</td>\n",
       "      <td>CN(C)c1ccc(NC(=O)Nc2cc(C)nc3c(F)cc(F)cc23)cc1</td>\n",
       "      <td>27.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>22.00</td>\n",
       "      <td>1405.0</td>\n",
       "      <td>1.43</td>\n",
       "      <td>NaN</td>\n",
       "      <td>1.34</td>\n",
       "      <td>3.15</td>\n",
       "      <td>-6.717</td>\n",
       "      <td>-6.717</td>\n",
       "      <td>-8.70205</td>\n",
       "      <td>-7.03535</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>1-SORA_2_B</th>\n",
       "      <td>1-SORA_2</td>\n",
       "      <td>1-SORA</td>\n",
       "      <td>CHEMBL1334465</td>\n",
       "      <td>4331799.0</td>\n",
       "      <td>SB-408124</td>\n",
       "      <td>c1cc(ccc1[NH+](C)C)NC(=O)Nc1c2c(nc(c1)C)c(cc(c...</td>\n",
       "      <td>CN(C)c1ccc(NC(=O)Nc2cc(C)nc3c(F)cc(F)cc23)cc1</td>\n",
       "      <td>27.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>22.00</td>\n",
       "      <td>1405.0</td>\n",
       "      <td>1.43</td>\n",
       "      <td>NaN</td>\n",
       "      <td>1.34</td>\n",
       "      <td>3.15</td>\n",
       "      <td>-3.191</td>\n",
       "      <td>-5.459</td>\n",
       "      <td>-6.56158</td>\n",
       "      <td>-7.06625</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>1-SORA_3</th>\n",
       "      <td>1-SORA_3</td>\n",
       "      <td>1-SORA</td>\n",
       "      <td>CHEMBL2110363</td>\n",
       "      <td>10204153.0</td>\n",
       "      <td>SB-674042</td>\n",
       "      <td>c1cc(ccc1)c1nnc(o1)C[C@H]1N(CCC1)C(=O)c1nc(sc1...</td>\n",
       "      <td>Cc1nc(C(=O)N2CCC[C@H]2Cc3oc(nn3)c4ccccc4)c(s1)...</td>\n",
       "      <td>5.1</td>\n",
       "      <td>NaN</td>\n",
       "      <td>1.10</td>\n",
       "      <td>129.0</td>\n",
       "      <td>0.71</td>\n",
       "      <td>NaN</td>\n",
       "      <td>0.04</td>\n",
       "      <td>2.11</td>\n",
       "      <td>-8.815</td>\n",
       "      <td>-7.559</td>\n",
       "      <td>-9.59822</td>\n",
       "      <td>-7.81885</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>1-SORA_51_A</th>\n",
       "      <td>1-SORA_51</td>\n",
       "      <td>1-SORA</td>\n",
       "      <td>CHEMBL2413367</td>\n",
       "      <td>54765113.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>c1(cc2c(cc1OC)CC[N@@H+]([C@H]2Cc1cc(c(cc1)OC)O...</td>\n",
       "      <td>COc1ccc(C[C@@H]2N(CCc3cc(OC)c(OC)cc23)[C@@H](C...</td>\n",
       "      <td>6.0</td>\n",
       "      <td>417.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>0.78</td>\n",
       "      <td>2.62</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>-4.964</td>\n",
       "      <td>-6.159</td>\n",
       "      <td>-7.64835</td>\n",
       "      <td>-7.92499</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>1-SORA_51_B</th>\n",
       "      <td>1-SORA_51</td>\n",
       "      <td>1-SORA</td>\n",
       "      <td>CHEMBL2413367</td>\n",
       "      <td>54765113.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>c1(cc2c(cc1OC)CC[N@H+]([C@H]2Cc1cc(c(cc1)OC)OC...</td>\n",
       "      <td>COc1ccc(C[C@@H]2N(CCc3cc(OC)c(OC)cc23)[C@@H](C...</td>\n",
       "      <td>6.0</td>\n",
       "      <td>417.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>0.78</td>\n",
       "      <td>2.62</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>-2.699</td>\n",
       "      <td>-6.953</td>\n",
       "      <td>-7.84061</td>\n",
       "      <td>-7.36263</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>1-SORA_51_C</th>\n",
       "      <td>1-SORA_51</td>\n",
       "      <td>1-SORA</td>\n",
       "      <td>CHEMBL2413367</td>\n",
       "      <td>54765113.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>c1(cc2c(cc1OC)CCN([C@H]2Cc1cc(c(cc1)OC)OC)[C@@...</td>\n",
       "      <td>COc1ccc(C[C@@H]2N(CCc3cc(OC)c(OC)cc23)[C@@H](C...</td>\n",
       "      <td>6.0</td>\n",
       "      <td>417.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>0.78</td>\n",
       "      <td>2.62</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>-5.564</td>\n",
       "      <td>-4.410</td>\n",
       "      <td>-1.89404</td>\n",
       "      <td>-5.39470</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>1-SORA_54</th>\n",
       "      <td>1-SORA_54</td>\n",
       "      <td>1-SORA</td>\n",
       "      <td>CHEMBL3394848</td>\n",
       "      <td>77107594.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>c1cc(c(cc1)C(=O)N1C[C@@H](C(CC1)(F)F)Oc1nc2c(c...</td>\n",
       "      <td>FC1(F)CCN(C[C@@H]1Oc2ccc3ccccc3n2)C(=O)c4ccccc...</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>1.30</td>\n",
       "      <td>521.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>0.11</td>\n",
       "      <td>2.72</td>\n",
       "      <td>-7.633</td>\n",
       "      <td>-6.605</td>\n",
       "      <td>-6.84526</td>\n",
       "      <td>-8.61159</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>15-Met_16</th>\n",
       "      <td>15-Met_16</td>\n",
       "      <td>DORA</td>\n",
       "      <td>CHEMBL3542208</td>\n",
       "      <td>102128903.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>c1([n+](ccc2c1cc(c(c2)OC)OC)[C@@H](C(=O)NC)c1c...</td>\n",
       "      <td>CNC(=O)[C@@H](c1ccccc1)[n+]2ccc3cc(OC)c(OC)cc3...</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>-7.989</td>\n",
       "      <td>-7.021</td>\n",
       "      <td>-7.20825</td>\n",
       "      <td>-7.39467</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>15-Met_17_A</th>\n",
       "      <td>15-Met_17</td>\n",
       "      <td>DORA</td>\n",
       "      <td>CHEMBL3542244</td>\n",
       "      <td>44133419.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>[C@H]1([NH2+]CCc2c1cc(c(c2)OC)OC)CCc1ccc(cc1)C...</td>\n",
       "      <td>COc1cc2CCN[C@@H](CCc3ccc(cc3)C(F)(F)F)c2cc1OC</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>-7.486</td>\n",
       "      <td>-7.220</td>\n",
       "      <td>-6.68959</td>\n",
       "      <td>-7.97135</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>15-Met_17_B</th>\n",
       "      <td>15-Met_17</td>\n",
       "      <td>DORA</td>\n",
       "      <td>CHEMBL3542244</td>\n",
       "      <td>44133419.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>[C@H]1(NCCc2c1cc(c(c2)OC)OC)CCc1ccc(cc1)C(F)(F)F</td>\n",
       "      <td>COc1cc2CCN[C@@H](CCc3ccc(cc3)C(F)(F)F)c2cc1OC</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>-5.528</td>\n",
       "      <td>-4.997</td>\n",
       "      <td>-6.63235</td>\n",
       "      <td>-7.81147</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>15-Met_18</th>\n",
       "      <td>15-Met_18</td>\n",
       "      <td>DORA</td>\n",
       "      <td>CHEMBL3542266</td>\n",
       "      <td>118753420.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>c1([n+](ccc2c1cc(c(c2)O)OC)[C@@H](C(=O)NC)c1cc...</td>\n",
       "      <td>CNC(=O)[C@@H](c1ccccc1)[n+]2ccc3cc(O)c(OC)cc3c...</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>-9.688</td>\n",
       "      <td>-9.356</td>\n",
       "      <td>-8.31758</td>\n",
       "      <td>-7.42623</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>15-Met_19_A</th>\n",
       "      <td>15-Met_19</td>\n",
       "      <td>DORA</td>\n",
       "      <td>CHEMBL3542339</td>\n",
       "      <td>102128904.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>[C@H]1([N@H+](CCc2c1cc(c(c2)OC)O)[C@@H](C(=O)N...</td>\n",
       "      <td>CNC(=O)[C@H](N1CCc2cc(OC)c(O)cc2[C@@H]1CCc3ccc...</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>13.00</td>\n",
       "      <td>8.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>1.11</td>\n",
       "      <td>0.90</td>\n",
       "      <td>-5.953</td>\n",
       "      <td>-6.191</td>\n",
       "      <td>-5.65367</td>\n",
       "      <td>-6.52172</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>15-Met_19_B</th>\n",
       "      <td>15-Met_19</td>\n",
       "      <td>DORA</td>\n",
       "      <td>CHEMBL3542339</td>\n",
       "      <td>102128904.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>[C@H]1([N@@H+](CCc2c1cc(c(c2)OC)O)[C@@H](C(=O)...</td>\n",
       "      <td>CNC(=O)[C@H](N1CCc2cc(OC)c(O)cc2[C@@H]1CCc3ccc...</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>13.00</td>\n",
       "      <td>8.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>1.11</td>\n",
       "      <td>0.90</td>\n",
       "      <td>-6.512</td>\n",
       "      <td>-6.961</td>\n",
       "      <td>-8.70449</td>\n",
       "      <td>-5.61241</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>15-Met_19_C</th>\n",
       "      <td>15-Met_19</td>\n",
       "      <td>DORA</td>\n",
       "      <td>CHEMBL3542339</td>\n",
       "      <td>102128904.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>[C@H]1(N(CCc2c1cc(c(c2)OC)O)[C@@H](C(=O)NC)c1c...</td>\n",
       "      <td>CNC(=O)[C@H](N1CCc2cc(OC)c(O)cc2[C@@H]1CCc3ccc...</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>13.00</td>\n",
       "      <td>8.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>1.11</td>\n",
       "      <td>0.90</td>\n",
       "      <td>-6.898</td>\n",
       "      <td>-6.520</td>\n",
       "      <td>-8.12674</td>\n",
       "      <td>-9.37989</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>15-Met_19_D</th>\n",
       "      <td>15-Met_19</td>\n",
       "      <td>DORA</td>\n",
       "      <td>CHEMBL3542339</td>\n",
       "      <td>102128904.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>[C@H]1([N@H+](CCc2c1cc(c(c2)OC)[O-])[C@@H](C(=...</td>\n",
       "      <td>CNC(=O)[C@H](N1CCc2cc(OC)c(O)cc2[C@@H]1CCc3ccc...</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>13.00</td>\n",
       "      <td>8.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>1.11</td>\n",
       "      <td>0.90</td>\n",
       "      <td>-3.996</td>\n",
       "      <td>-4.048</td>\n",
       "      <td>-8.15398</td>\n",
       "      <td>-7.53254</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>15-Met_19_E</th>\n",
       "      <td>15-Met_19</td>\n",
       "      <td>DORA</td>\n",
       "      <td>CHEMBL3542339</td>\n",
       "      <td>102128904.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>[C@H]1([N@@H+](CCc2c1cc(c(c2)OC)[O-])[C@@H](C(...</td>\n",
       "      <td>CNC(=O)[C@H](N1CCc2cc(OC)c(O)cc2[C@@H]1CCc3ccc...</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>13.00</td>\n",
       "      <td>8.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>1.11</td>\n",
       "      <td>0.90</td>\n",
       "      <td>-3.935</td>\n",
       "      <td>-4.046</td>\n",
       "      <td>-5.47154</td>\n",
       "      <td>-5.78237</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>2-SORA_52</th>\n",
       "      <td>2-SORA_52</td>\n",
       "      <td>2-SORA</td>\n",
       "      <td>CHEMBL3622324</td>\n",
       "      <td>122191740.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>c1nc(nc(c1Cl)N1CC[C@H](N(CC1)C(=O)c1ccccc1n1nc...</td>\n",
       "      <td>C[C@@H]1CCN(CCN1C(=O)c2ccccc2n3nccn3)c4nc(C)nc...</td>\n",
       "      <td>10000.0</td>\n",
       "      <td>48.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>4.00</td>\n",
       "      <td>1.68</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>-6.812</td>\n",
       "      <td>-5.804</td>\n",
       "      <td>-5.52142</td>\n",
       "      <td>-7.95085</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>2-SORA_53_A</th>\n",
       "      <td>2-SORA_53</td>\n",
       "      <td>2-SORA</td>\n",
       "      <td>CHEMBL3394842</td>\n",
       "      <td>46212134.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>c1cc(c(cc1)C(=O)N1C[C@@H](CC[C@H]1C)Oc1ccnc2c1...</td>\n",
       "      <td>C[C@@H]1CC[C@H](CN1C(=O)c2ccccc2n3nccn3)Oc4ccn...</td>\n",
       "      <td>3910.0</td>\n",
       "      <td>18.0</td>\n",
       "      <td>965.00</td>\n",
       "      <td>0.6</td>\n",
       "      <td>3.59</td>\n",
       "      <td>1.26</td>\n",
       "      <td>2.98</td>\n",
       "      <td>-0.22</td>\n",
       "      <td>-7.198</td>\n",
       "      <td>-5.579</td>\n",
       "      <td>-8.09544</td>\n",
       "      <td>-10.97059</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>2-SORA_53_B</th>\n",
       "      <td>2-SORA_53</td>\n",
       "      <td>2-SORA</td>\n",
       "      <td>CHEMBL3394841</td>\n",
       "      <td>46212185.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>c1cc(c(cc1)C(=O)N1C[C@@H](CC[C@H]1C)Oc1cc[nH+]...</td>\n",
       "      <td>CC1CCC(CN1C(=O)c2ccccc2n3nccn3)Oc4ccnc5c(F)cccc45</td>\n",
       "      <td>3910.0</td>\n",
       "      <td>18.0</td>\n",
       "      <td>965.00</td>\n",
       "      <td>0.6</td>\n",
       "      <td>3.59</td>\n",
       "      <td>1.26</td>\n",
       "      <td>2.98</td>\n",
       "      <td>-0.22</td>\n",
       "      <td>-5.783</td>\n",
       "      <td>-7.150</td>\n",
       "      <td>-9.40963</td>\n",
       "      <td>-8.61886</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>2-SORA_55_A</th>\n",
       "      <td>2-SORA_55</td>\n",
       "      <td>2-SORA</td>\n",
       "      <td>CHEMBL3394832</td>\n",
       "      <td>46211956.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>c1cc(c(cc1)C(=O)N1C[C@@H](CC[C@H]1C)Oc1cc[nH+]...</td>\n",
       "      <td>CC1CCC(CN1C(=O)c2ccccc2n3nccn3)Oc4ccnc5ccccc45</td>\n",
       "      <td>10000.0</td>\n",
       "      <td>47.0</td>\n",
       "      <td>2700.00</td>\n",
       "      <td>6.8</td>\n",
       "      <td>4.00</td>\n",
       "      <td>1.67</td>\n",
       "      <td>3.43</td>\n",
       "      <td>0.83</td>\n",
       "      <td>-6.321</td>\n",
       "      <td>-8.508</td>\n",
       "      <td>-9.45251</td>\n",
       "      <td>-7.58394</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>2-SORA_55_B</th>\n",
       "      <td>2-SORA_55</td>\n",
       "      <td>2-SORA</td>\n",
       "      <td>CHEMBL3394832</td>\n",
       "      <td>46211957.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>c1cc(c(cc1)C(=O)N1C[C@@H](CC[C@H]1C)Oc1ccnc2c1...</td>\n",
       "      <td>CC1CCC(CN1C(=O)c2ccccc2n3nccn3)Oc4ccnc5ccccc45</td>\n",
       "      <td>10000.0</td>\n",
       "      <td>47.0</td>\n",
       "      <td>2700.00</td>\n",
       "      <td>6.8</td>\n",
       "      <td>4.00</td>\n",
       "      <td>1.67</td>\n",
       "      <td>3.43</td>\n",
       "      <td>0.83</td>\n",
       "      <td>-4.828</td>\n",
       "      <td>-4.190</td>\n",
       "      <td>-8.86265</td>\n",
       "      <td>-10.42161</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>2-SORA_57_A</th>\n",
       "      <td>2-SORA_57</td>\n",
       "      <td>INACTIVE</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>c1cc(c(cc1)C(=O)N1C[C@@H](CC[C@H]1C)Oc1cc[nH+]...</td>\n",
       "      <td>NaN</td>\n",
       "      <td>30000.0</td>\n",
       "      <td>390.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>4.48</td>\n",
       "      <td>2.59</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>-3.471</td>\n",
       "      <td>-6.631</td>\n",
       "      <td>-8.22103</td>\n",
       "      <td>-9.40984</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>...</th>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>DORA_15_C</th>\n",
       "      <td>DORA_15</td>\n",
       "      <td>DORA</td>\n",
       "      <td>CHEMBL455136</td>\n",
       "      <td>23727689.0</td>\n",
       "      <td>Almorexant</td>\n",
       "      <td>c12c([C@@H](N(CC1)[C@@H](C(=O)NC)c1ccccc1)CCc1...</td>\n",
       "      <td>CNC(=O)[C@H](N1CCc2cc(OC)c(OC)cc2[C@@H]1CCc3cc...</td>\n",
       "      <td>13.0</td>\n",
       "      <td>8.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>1.11</td>\n",
       "      <td>0.90</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>-7.101</td>\n",
       "      <td>-6.233</td>\n",
       "      <td>-8.14738</td>\n",
       "      <td>-7.67377</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>DORA_20</th>\n",
       "      <td>DORA_20</td>\n",
       "      <td>DORA</td>\n",
       "      <td>CHEMBL3667549</td>\n",
       "      <td>1301005.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>[C@H]1(CCCN1S(=O)(=O)c1ccc(s1)Br)C(=O)Nc1cccc(...</td>\n",
       "      <td>CSc1cccc(NC(=O)[C@@H]2CCCN2S(=O)(=O)c3ccc(Br)s...</td>\n",
       "      <td>21.0</td>\n",
       "      <td>10.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>1.32</td>\n",
       "      <td>1.00</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>-6.566</td>\n",
       "      <td>-6.669</td>\n",
       "      <td>-6.05306</td>\n",
       "      <td>-6.17666</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>DORA_21</th>\n",
       "      <td>DORA_21</td>\n",
       "      <td>DORA</td>\n",
       "      <td>CHEMBL3667554</td>\n",
       "      <td>26719840.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>[C@H]1(CCCN1S(=O)(=O)c1ccc(cc1)OC)C(=O)Nc1cccc...</td>\n",
       "      <td>COc1ccc(cc1)S(=O)(=O)N2CCC[C@H]2C(=O)Nc3cccc(S...</td>\n",
       "      <td>31.0</td>\n",
       "      <td>7.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>1.49</td>\n",
       "      <td>0.85</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>-6.381</td>\n",
       "      <td>-4.969</td>\n",
       "      <td>-5.17229</td>\n",
       "      <td>-7.34102</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>DORA_22</th>\n",
       "      <td>DORA_22</td>\n",
       "      <td>DORA</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>[C@H]1(CCCN1S(=O)(=O)c1ccc(cc1)C)C(=O)Nc1cc(cc...</td>\n",
       "      <td>NaN</td>\n",
       "      <td>60.0</td>\n",
       "      <td>11.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>1.78</td>\n",
       "      <td>1.04</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>-7.516</td>\n",
       "      <td>-6.241</td>\n",
       "      <td>-5.81926</td>\n",
       "      <td>-8.13979</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>DORA_24_A</th>\n",
       "      <td>DORA_24</td>\n",
       "      <td>DORA</td>\n",
       "      <td>CHEMBL1830956</td>\n",
       "      <td>56670285.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>C1CN([C@@H](CC1)CCOc1cc(c(cc1)Cl)Cl)C(=O)c1ccc...</td>\n",
       "      <td>COc1cccc(c1)C(=O)N2CCCCC2CCOc3ccc(Cl)c(Cl)c3</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>6.90</td>\n",
       "      <td>6.3</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>0.84</td>\n",
       "      <td>0.80</td>\n",
       "      <td>-7.958</td>\n",
       "      <td>-6.609</td>\n",
       "      <td>-5.44145</td>\n",
       "      <td>-7.46592</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>DORA_24_B</th>\n",
       "      <td>DORA_24</td>\n",
       "      <td>DORA</td>\n",
       "      <td>CHEMBL1830956</td>\n",
       "      <td>56670285.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>C1CN([C@H](CC1)CCOc1cc(c(cc1)Cl)Cl)C(=O)c1cccc...</td>\n",
       "      <td>COc1cccc(c1)C(=O)N2CCCCC2CCOc3ccc(Cl)c(Cl)c3</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>6.90</td>\n",
       "      <td>6.3</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>0.84</td>\n",
       "      <td>0.80</td>\n",
       "      <td>-7.505</td>\n",
       "      <td>-6.948</td>\n",
       "      <td>-4.50705</td>\n",
       "      <td>-6.40005</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>DORA_25_A</th>\n",
       "      <td>DORA_25</td>\n",
       "      <td>DORA</td>\n",
       "      <td>CHEMBL1830959</td>\n",
       "      <td>10201185.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>C1CN([C@@H](CC1)CCOc1ccc(cc1)F)C(=O)c1ccccc1c1...</td>\n",
       "      <td>Fc1ccc(OCCC2CCCCN2C(=O)c3ccccc3c4ccccc4)cc1</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>8.30</td>\n",
       "      <td>7.7</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>0.92</td>\n",
       "      <td>0.89</td>\n",
       "      <td>-8.333</td>\n",
       "      <td>-6.755</td>\n",
       "      <td>-7.28706</td>\n",
       "      <td>-8.32938</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>DORA_25_B</th>\n",
       "      <td>DORA_25</td>\n",
       "      <td>DORA</td>\n",
       "      <td>CHEMBL1830959</td>\n",
       "      <td>10201185.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>C1CN([C@H](CC1)CCOc1ccc(cc1)F)C(=O)c1ccccc1c1c...</td>\n",
       "      <td>Fc1ccc(OCCC2CCCCN2C(=O)c3ccccc3c4ccccc4)cc1</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>8.30</td>\n",
       "      <td>7.7</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>0.92</td>\n",
       "      <td>0.89</td>\n",
       "      <td>-8.173</td>\n",
       "      <td>-7.326</td>\n",
       "      <td>-7.81382</td>\n",
       "      <td>-8.14072</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>DORA_26</th>\n",
       "      <td>DORA_26</td>\n",
       "      <td>DORA</td>\n",
       "      <td>CHEMBL1830963</td>\n",
       "      <td>56683775.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>C1CN([C@@H](CC1)CNC(=O)c1ccc(cc1)F)C(=O)c1cccc...</td>\n",
       "      <td>Fc1ccc(cc1)C(=O)NC[C@@H]2CCCCN2C(=O)c3ccccc3c4...</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>9.90</td>\n",
       "      <td>9.6</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>1.00</td>\n",
       "      <td>0.98</td>\n",
       "      <td>-8.645</td>\n",
       "      <td>-7.423</td>\n",
       "      <td>-10.50425</td>\n",
       "      <td>-8.84235</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>DORA_28</th>\n",
       "      <td>DORA_28</td>\n",
       "      <td>DORA</td>\n",
       "      <td>CHEMBL1272307</td>\n",
       "      <td>25195495.0</td>\n",
       "      <td>SB-649868|GSK649868</td>\n",
       "      <td>C1CN([C@@H](CC1)CNC(=O)c1c2c(ccc1)occ2)C(=O)c1...</td>\n",
       "      <td>Cc1nc(C(=O)N2CCCC[C@H]2CNC(=O)c3cccc4occc34)c(...</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>9.40</td>\n",
       "      <td>9.5</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>0.97</td>\n",
       "      <td>0.98</td>\n",
       "      <td>-8.967</td>\n",
       "      <td>-5.340</td>\n",
       "      <td>-8.35753</td>\n",
       "      <td>-7.76864</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>DORA_33</th>\n",
       "      <td>DORA_33</td>\n",
       "      <td>DORA</td>\n",
       "      <td>CHEMBL3597953</td>\n",
       "      <td>122184039.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>C1CN([C@@H](CC1)CCOc1ccc(cc1)F)C(=O)c1nc(sc1c1...</td>\n",
       "      <td>Cc1nc(C(=O)N2CCCC[C@H]2CCOc3ccc(F)cc3)c(s1)c4c...</td>\n",
       "      <td>12.0</td>\n",
       "      <td>14.0</td>\n",
       "      <td>0.06</td>\n",
       "      <td>1.0</td>\n",
       "      <td>1.08</td>\n",
       "      <td>1.15</td>\n",
       "      <td>-1.22</td>\n",
       "      <td>0.00</td>\n",
       "      <td>-7.907</td>\n",
       "      <td>-5.788</td>\n",
       "      <td>-6.80323</td>\n",
       "      <td>-7.98560</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>DORA_34</th>\n",
       "      <td>DORA_34</td>\n",
       "      <td>DORA</td>\n",
       "      <td>CHEMBL3770745</td>\n",
       "      <td>25204740.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>CCN(CCN(C)c1oc2c(n1)cccc2)C(=O)c1cc(ccc1n1nccn1)C</td>\n",
       "      <td>CCN(CCN(C)c1oc2ccccc2n1)C(=O)c3cc(C)ccc3n4nccn4</td>\n",
       "      <td>13.0</td>\n",
       "      <td>18.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>1.11</td>\n",
       "      <td>1.26</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>-7.449</td>\n",
       "      <td>-7.127</td>\n",
       "      <td>-8.16746</td>\n",
       "      <td>-7.30500</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>DORA_35</th>\n",
       "      <td>DORA_35</td>\n",
       "      <td>2-SORA</td>\n",
       "      <td>CHEMBL3586412</td>\n",
       "      <td>2796191.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>c1cc(cc2c1nc(s2)N1CCCN(CC1)C(=O)c1c(cccc1OC)OC)Cl</td>\n",
       "      <td>COc1cccc(OC)c1C(=O)N2CCCN(CC2)c3nc4ccc(Cl)cc4s3</td>\n",
       "      <td>630.0</td>\n",
       "      <td>98.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>2.80</td>\n",
       "      <td>1.99</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>-7.204</td>\n",
       "      <td>-5.046</td>\n",
       "      <td>-6.74117</td>\n",
       "      <td>-8.22324</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>DORA_36</th>\n",
       "      <td>DORA_36</td>\n",
       "      <td>DORA</td>\n",
       "      <td>CHEMBL469146</td>\n",
       "      <td>24882716.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>c1ccc2c(c1)cnc(n2)N1CCCN(CC1)C(=O)c1cc(ccc1n1n...</td>\n",
       "      <td>Cc1ccc(c(c1)C(=O)N2CCCN(CC2)c3ncc4ccccc4n3)n5n...</td>\n",
       "      <td>29.0</td>\n",
       "      <td>27.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>1.46</td>\n",
       "      <td>1.43</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>-7.435</td>\n",
       "      <td>-8.218</td>\n",
       "      <td>-11.68772</td>\n",
       "      <td>-11.87754</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>DORA_37_A</th>\n",
       "      <td>DORA_37</td>\n",
       "      <td>DORA</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>c1(ccc2c(c1)cnc(n2)N1CC[C@H]2N([C@H](C1)CC2)C(...</td>\n",
       "      <td>NaN</td>\n",
       "      <td>98.0</td>\n",
       "      <td>136.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>1.99</td>\n",
       "      <td>2.13</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>-7.957</td>\n",
       "      <td>-8.670</td>\n",
       "      <td>-12.53133</td>\n",
       "      <td>-13.21041</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>DORA_37_B</th>\n",
       "      <td>DORA_37</td>\n",
       "      <td>DORA</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>c1(ccc2c(c1)cnc(n2)N1CC[C@@H]2N([C@H](C1)CC2)C...</td>\n",
       "      <td>NaN</td>\n",
       "      <td>98.0</td>\n",
       "      <td>136.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>1.99</td>\n",
       "      <td>2.13</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>-6.590</td>\n",
       "      <td>-5.700</td>\n",
       "      <td>-8.28947</td>\n",
       "      <td>-3.22267</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>DORA_37_C</th>\n",
       "      <td>DORA_37</td>\n",
       "      <td>DORA</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>c1(ccc2c(c1)cnc(n2)N1CC[C@H]2N([C@@H](C1)CC2)C...</td>\n",
       "      <td>NaN</td>\n",
       "      <td>98.0</td>\n",
       "      <td>136.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>1.99</td>\n",
       "      <td>2.13</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>-8.000</td>\n",
       "      <td>-5.142</td>\n",
       "      <td>-8.21082</td>\n",
       "      <td>-13.36213</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>DORA_37_D</th>\n",
       "      <td>DORA_37</td>\n",
       "      <td>DORA</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>c1(ccc2c(c1)cnc(n2)N1CC[C@H]2N([C@@H](C1)CC2)C...</td>\n",
       "      <td>NaN</td>\n",
       "      <td>98.0</td>\n",
       "      <td>136.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>1.99</td>\n",
       "      <td>2.13</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>-8.000</td>\n",
       "      <td>-5.142</td>\n",
       "      <td>-8.21082</td>\n",
       "      <td>-13.36213</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>DORA_38</th>\n",
       "      <td>DORA_38</td>\n",
       "      <td>DORA</td>\n",
       "      <td>CHEMBL1083358</td>\n",
       "      <td>24808514.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>c1(ccc2c(c1)cnc(n2)N1CC[C@H](N(CC1)C(=O)c1cccc...</td>\n",
       "      <td>C[C@@H]1CCN(CCN1C(=O)c2ccccc2n3nccn3)c4ncc5cc(...</td>\n",
       "      <td>27.0</td>\n",
       "      <td>27.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>1.43</td>\n",
       "      <td>1.43</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>-7.507</td>\n",
       "      <td>-7.358</td>\n",
       "      <td>-8.04994</td>\n",
       "      <td>-7.78946</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>DORA_39</th>\n",
       "      <td>DORA_39</td>\n",
       "      <td>DORA</td>\n",
       "      <td>CHEMBL1083659</td>\n",
       "      <td>24965990.0</td>\n",
       "      <td>SUVOREXANT|MK-4305</td>\n",
       "      <td>c1(ccc2c(c1)nc(o2)N1CC[C@H](N(CC1)C(=O)c1cc(cc...</td>\n",
       "      <td>C[C@@H]1CCN(CCN1C(=O)c2cc(C)ccc2n3nccn3)c4oc5c...</td>\n",
       "      <td>50.0</td>\n",
       "      <td>56.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>1.70</td>\n",
       "      <td>1.75</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>-7.902</td>\n",
       "      <td>-7.101</td>\n",
       "      <td>-10.71861</td>\n",
       "      <td>-8.39244</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>DORA_56</th>\n",
       "      <td>DORA_56</td>\n",
       "      <td>DORA</td>\n",
       "      <td>CHEMBL3394829</td>\n",
       "      <td>45259003.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>c1cc(c(cc1)C(=O)N1C[C@@H](CC[C@H]1C)Oc1nccc2c1...</td>\n",
       "      <td>C[C@@H]1CC[C@H](CN1C(=O)c2ccccc2n3nccn3)Oc4ncc...</td>\n",
       "      <td>33.0</td>\n",
       "      <td>25.0</td>\n",
       "      <td>11.00</td>\n",
       "      <td>0.3</td>\n",
       "      <td>1.52</td>\n",
       "      <td>1.40</td>\n",
       "      <td>1.04</td>\n",
       "      <td>-0.52</td>\n",
       "      <td>-7.139</td>\n",
       "      <td>-7.750</td>\n",
       "      <td>-10.04877</td>\n",
       "      <td>-10.48244</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>DORA_70</th>\n",
       "      <td>DORA_70</td>\n",
       "      <td>DORA</td>\n",
       "      <td>CHEMBL3740099</td>\n",
       "      <td>72707143.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>c1c(c(c(cc1F)F)CN1c2ncccc2S(=O)(=O)N(C1=O)c1cc...</td>\n",
       "      <td>COc1cc(cnc1OC)N2C(=O)N(Cc3c(F)cc(F)cc3F)c4nccc...</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>-5.047</td>\n",
       "      <td>-5.950</td>\n",
       "      <td>-7.88827</td>\n",
       "      <td>-6.81021</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>DORA_71</th>\n",
       "      <td>DORA_71</td>\n",
       "      <td>DORA</td>\n",
       "      <td>CHEMBL3545367</td>\n",
       "      <td>56944144.0</td>\n",
       "      <td>E2006|LEMBOREXANT</td>\n",
       "      <td>n1cc(c(nc1C)C)OC[C@]1([C@H](C1)C(=O)Nc1ccc(cn1...</td>\n",
       "      <td>Cc1ncc(OC[C@]2(C[C@H]2C(=O)Nc3ccc(F)cn3)c4cccc...</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>5.70</td>\n",
       "      <td>3.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>0.76</td>\n",
       "      <td>0.48</td>\n",
       "      <td>-7.058</td>\n",
       "      <td>-5.905</td>\n",
       "      <td>-7.39120</td>\n",
       "      <td>-6.98702</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>DORA_7_A</th>\n",
       "      <td>DORA_7</td>\n",
       "      <td>DORA</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>c1ccc(NC(=O)N([C@@H]2c3nc4cccc(c4c(=O)n3CC2)C(...</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>-8.952</td>\n",
       "      <td>-7.105</td>\n",
       "      <td>-10.73155</td>\n",
       "      <td>-10.21900</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>DORA_7_B</th>\n",
       "      <td>DORA_7</td>\n",
       "      <td>DORA</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>c1ccc(NC(=O)N([C@H]2c3nc4cccc(c4c(=O)n3CC2)C(F...</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>-8.192</td>\n",
       "      <td>-7.592</td>\n",
       "      <td>-9.87138</td>\n",
       "      <td>-9.55432</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>DORA_8_A</th>\n",
       "      <td>DORA_8</td>\n",
       "      <td>DORA</td>\n",
       "      <td>CHEMBL429848</td>\n",
       "      <td>11960895.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>c1cc(ccc1)c1c(NC(=O)[C@H]2N(CCC2)C(=O)CSc2nc3c...</td>\n",
       "      <td>Cn1c(SCC(=O)N2CCC[C@H]2C(=O)Nc3ccccc3c4ccccc4)...</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>3.00</td>\n",
       "      <td>0.2</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>0.48</td>\n",
       "      <td>-0.70</td>\n",
       "      <td>-9.063</td>\n",
       "      <td>-7.027</td>\n",
       "      <td>-8.81549</td>\n",
       "      <td>-6.91556</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>DORA_8_B</th>\n",
       "      <td>DORA_8</td>\n",
       "      <td>DORA</td>\n",
       "      <td>CHEMBL429848</td>\n",
       "      <td>11960895.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>c1cc(ccc1)c1c(NC(=O)[C@H]2N(CCC2)C(=O)CSc2[nH+...</td>\n",
       "      <td>Cn1c(SCC(=O)N2CCC[C@H]2C(=O)Nc3ccccc3c4ccccc4)...</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>3.00</td>\n",
       "      <td>0.2</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>0.48</td>\n",
       "      <td>-0.70</td>\n",
       "      <td>-4.888</td>\n",
       "      <td>-5.339</td>\n",
       "      <td>-3.98695</td>\n",
       "      <td>-8.34892</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>DORA_9</th>\n",
       "      <td>DORA_9</td>\n",
       "      <td>DORA</td>\n",
       "      <td>CHEMBL454125</td>\n",
       "      <td>16752731.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>c1c(c(cc(c1)S(=O)(=O)N(c1c(ccc(c1)N(C)C)Cl)CC(...</td>\n",
       "      <td>CCN(Cc1cc(C)n(C)n1)C(=O)CN(c2cc(ccc2Cl)N(C)C)S...</td>\n",
       "      <td>6.0</td>\n",
       "      <td>4.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>0.78</td>\n",
       "      <td>0.60</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>-6.373</td>\n",
       "      <td>-6.546</td>\n",
       "      <td>-6.03573</td>\n",
       "      <td>-5.39478</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>Filorexant_50</th>\n",
       "      <td>Filorexant_50</td>\n",
       "      <td>DORA</td>\n",
       "      <td>CHEMBL2107822</td>\n",
       "      <td>25128145.0</td>\n",
       "      <td>FILOREXANT</td>\n",
       "      <td>Cc1ccc(c(c1)C(=O)N1C[C@@H](CC[C@H]1C)COc1ncc(c...</td>\n",
       "      <td>C[C@@H]1CC[C@@H](COc2ccc(F)cn2)CN1C(=O)c3cc(C)...</td>\n",
       "      <td>11.0</td>\n",
       "      <td>11.0</td>\n",
       "      <td>2.20</td>\n",
       "      <td>0.3</td>\n",
       "      <td>1.04</td>\n",
       "      <td>1.04</td>\n",
       "      <td>NaN</td>\n",
       "      <td>-0.52</td>\n",
       "      <td>-7.637</td>\n",
       "      <td>-6.215</td>\n",
       "      <td>-8.15446</td>\n",
       "      <td>-9.41448</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>ORA-74</th>\n",
       "      <td>ORA-74</td>\n",
       "      <td>DORA</td>\n",
       "      <td>CHEMBL3398482</td>\n",
       "      <td>57389637.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>c1c(c(ccc1)C(=O)N(CCn1nc(cc1)c1ncc(cc1)F)CC)n1...</td>\n",
       "      <td>CCN(CCn1ccc(n1)c2ccc(F)cn2)C(=O)c3ccccc3n4nccn4</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>-8.249</td>\n",
       "      <td>-6.722</td>\n",
       "      <td>-6.24480</td>\n",
       "      <td>-7.22251</td>\n",
       "    </tr>\n",
       "  </tbody>\n",
       "</table>\n",
       "<p>133 rows × 19 columns</p>\n",
       "</div>"
      ],
      "text/plain": [
       "                                        NAME  LIG_TYPE       CHEMBLID  \\\n",
       "1-SORA-Nalfurafine-71  1-SORA-Nalfurafine-71    1-SORA            NaN   \n",
       "1-SORA_1                            1-SORA_1    1-SORA   CHEMBL291536   \n",
       "1-SORA_10_A                        1-SORA_10    1-SORA   CHEMBL490489   \n",
       "1-SORA_10_B                        1-SORA_10    1-SORA   CHEMBL490489   \n",
       "1-SORA_10_C                        1-SORA_10    1-SORA   CHEMBL490489   \n",
       "1-SORA_10_D                        1-SORA_10    1-SORA   CHEMBL490489   \n",
       "1-SORA_10_E                        1-SORA_10    1-SORA   CHEMBL490489   \n",
       "1-SORA_10_F                        1-SORA_10    1-SORA   CHEMBL490489   \n",
       "1-SORA_2_A                          1-SORA_2    1-SORA  CHEMBL1334465   \n",
       "1-SORA_2_B                          1-SORA_2    1-SORA  CHEMBL1334465   \n",
       "1-SORA_3                            1-SORA_3    1-SORA  CHEMBL2110363   \n",
       "1-SORA_51_A                        1-SORA_51    1-SORA  CHEMBL2413367   \n",
       "1-SORA_51_B                        1-SORA_51    1-SORA  CHEMBL2413367   \n",
       "1-SORA_51_C                        1-SORA_51    1-SORA  CHEMBL2413367   \n",
       "1-SORA_54                          1-SORA_54    1-SORA  CHEMBL3394848   \n",
       "15-Met_16                          15-Met_16      DORA  CHEMBL3542208   \n",
       "15-Met_17_A                        15-Met_17      DORA  CHEMBL3542244   \n",
       "15-Met_17_B                        15-Met_17      DORA  CHEMBL3542244   \n",
       "15-Met_18                          15-Met_18      DORA  CHEMBL3542266   \n",
       "15-Met_19_A                        15-Met_19      DORA  CHEMBL3542339   \n",
       "15-Met_19_B                        15-Met_19      DORA  CHEMBL3542339   \n",
       "15-Met_19_C                        15-Met_19      DORA  CHEMBL3542339   \n",
       "15-Met_19_D                        15-Met_19      DORA  CHEMBL3542339   \n",
       "15-Met_19_E                        15-Met_19      DORA  CHEMBL3542339   \n",
       "2-SORA_52                          2-SORA_52    2-SORA  CHEMBL3622324   \n",
       "2-SORA_53_A                        2-SORA_53    2-SORA  CHEMBL3394842   \n",
       "2-SORA_53_B                        2-SORA_53    2-SORA  CHEMBL3394841   \n",
       "2-SORA_55_A                        2-SORA_55    2-SORA  CHEMBL3394832   \n",
       "2-SORA_55_B                        2-SORA_55    2-SORA  CHEMBL3394832   \n",
       "2-SORA_57_A                        2-SORA_57  INACTIVE            NaN   \n",
       "...                                      ...       ...            ...   \n",
       "DORA_15_C                            DORA_15      DORA   CHEMBL455136   \n",
       "DORA_20                              DORA_20      DORA  CHEMBL3667549   \n",
       "DORA_21                              DORA_21      DORA  CHEMBL3667554   \n",
       "DORA_22                              DORA_22      DORA            NaN   \n",
       "DORA_24_A                            DORA_24      DORA  CHEMBL1830956   \n",
       "DORA_24_B                            DORA_24      DORA  CHEMBL1830956   \n",
       "DORA_25_A                            DORA_25      DORA  CHEMBL1830959   \n",
       "DORA_25_B                            DORA_25      DORA  CHEMBL1830959   \n",
       "DORA_26                              DORA_26      DORA  CHEMBL1830963   \n",
       "DORA_28                              DORA_28      DORA  CHEMBL1272307   \n",
       "DORA_33                              DORA_33      DORA  CHEMBL3597953   \n",
       "DORA_34                              DORA_34      DORA  CHEMBL3770745   \n",
       "DORA_35                              DORA_35    2-SORA  CHEMBL3586412   \n",
       "DORA_36                              DORA_36      DORA   CHEMBL469146   \n",
       "DORA_37_A                            DORA_37      DORA            NaN   \n",
       "DORA_37_B                            DORA_37      DORA            NaN   \n",
       "DORA_37_C                            DORA_37      DORA            NaN   \n",
       "DORA_37_D                            DORA_37      DORA            NaN   \n",
       "DORA_38                              DORA_38      DORA  CHEMBL1083358   \n",
       "DORA_39                              DORA_39      DORA  CHEMBL1083659   \n",
       "DORA_56                              DORA_56      DORA  CHEMBL3394829   \n",
       "DORA_70                              DORA_70      DORA  CHEMBL3740099   \n",
       "DORA_71                              DORA_71      DORA  CHEMBL3545367   \n",
       "DORA_7_A                              DORA_7      DORA            NaN   \n",
       "DORA_7_B                              DORA_7      DORA            NaN   \n",
       "DORA_8_A                              DORA_8      DORA   CHEMBL429848   \n",
       "DORA_8_B                              DORA_8      DORA   CHEMBL429848   \n",
       "DORA_9                                DORA_9      DORA   CHEMBL454125   \n",
       "Filorexant_50                  Filorexant_50      DORA  CHEMBL2107822   \n",
       "ORA-74                                ORA-74      DORA  CHEMBL3398482   \n",
       "\n",
       "                       PUBCHEM_CID               SYNONYMS  \\\n",
       "1-SORA-Nalfurafine-71          NaN                    NaN   \n",
       "1-SORA_1                 6604926.0  SB-334867-A|SB-334867   \n",
       "1-SORA_10_A             10278102.0                    NaN   \n",
       "1-SORA_10_B             10278102.0                    NaN   \n",
       "1-SORA_10_C             10278102.0                    NaN   \n",
       "1-SORA_10_D             10278102.0                    NaN   \n",
       "1-SORA_10_E             10278102.0                    NaN   \n",
       "1-SORA_10_F             10278102.0                    NaN   \n",
       "1-SORA_2_A               4331799.0              SB-408124   \n",
       "1-SORA_2_B               4331799.0              SB-408124   \n",
       "1-SORA_3                10204153.0              SB-674042   \n",
       "1-SORA_51_A             54765113.0                    NaN   \n",
       "1-SORA_51_B             54765113.0                    NaN   \n",
       "1-SORA_51_C             54765113.0                    NaN   \n",
       "1-SORA_54               77107594.0                    NaN   \n",
       "15-Met_16              102128903.0                    NaN   \n",
       "15-Met_17_A             44133419.0                    NaN   \n",
       "15-Met_17_B             44133419.0                    NaN   \n",
       "15-Met_18              118753420.0                    NaN   \n",
       "15-Met_19_A            102128904.0                    NaN   \n",
       "15-Met_19_B            102128904.0                    NaN   \n",
       "15-Met_19_C            102128904.0                    NaN   \n",
       "15-Met_19_D            102128904.0                    NaN   \n",
       "15-Met_19_E            102128904.0                    NaN   \n",
       "2-SORA_52              122191740.0                    NaN   \n",
       "2-SORA_53_A             46212134.0                    NaN   \n",
       "2-SORA_53_B             46212185.0                    NaN   \n",
       "2-SORA_55_A             46211956.0                    NaN   \n",
       "2-SORA_55_B             46211957.0                    NaN   \n",
       "2-SORA_57_A                    NaN                    NaN   \n",
       "...                            ...                    ...   \n",
       "DORA_15_C               23727689.0             Almorexant   \n",
       "DORA_20                  1301005.0                    NaN   \n",
       "DORA_21                 26719840.0                    NaN   \n",
       "DORA_22                        NaN                    NaN   \n",
       "DORA_24_A               56670285.0                    NaN   \n",
       "DORA_24_B               56670285.0                    NaN   \n",
       "DORA_25_A               10201185.0                    NaN   \n",
       "DORA_25_B               10201185.0                    NaN   \n",
       "DORA_26                 56683775.0                    NaN   \n",
       "DORA_28                 25195495.0    SB-649868|GSK649868   \n",
       "DORA_33                122184039.0                    NaN   \n",
       "DORA_34                 25204740.0                    NaN   \n",
       "DORA_35                  2796191.0                    NaN   \n",
       "DORA_36                 24882716.0                    NaN   \n",
       "DORA_37_A                      NaN                    NaN   \n",
       "DORA_37_B                      NaN                    NaN   \n",
       "DORA_37_C                      NaN                    NaN   \n",
       "DORA_37_D                      NaN                    NaN   \n",
       "DORA_38                 24808514.0                    NaN   \n",
       "DORA_39                 24965990.0     SUVOREXANT|MK-4305   \n",
       "DORA_56                 45259003.0                    NaN   \n",
       "DORA_70                 72707143.0                    NaN   \n",
       "DORA_71                 56944144.0      E2006|LEMBOREXANT   \n",
       "DORA_7_A                       NaN                    NaN   \n",
       "DORA_7_B                       NaN                    NaN   \n",
       "DORA_8_A                11960895.0                    NaN   \n",
       "DORA_8_B                11960895.0                    NaN   \n",
       "DORA_9                  16752731.0                    NaN   \n",
       "Filorexant_50           25128145.0             FILOREXANT   \n",
       "ORA-74                  57389637.0                    NaN   \n",
       "\n",
       "                                                          LIGPREP_SMILES  \\\n",
       "1-SORA-Nalfurafine-71  c1(ccccc1S(=O)(=O)N1[C@@H]2Cc3c4[C@@]5([C@]2(C...   \n",
       "1-SORA_1                       c12cc(ccc1nc(o2)C)NC(=O)Nc1c2c(ncc1)cccn2   \n",
       "1-SORA_10_A            c1c(c(cc2c1CCN([C@H]2Cc1cc(c(cc1)OC)OC)CC(=O)N...   \n",
       "1-SORA_10_B            c1c(c(cc2c1CCN([C@@H]2Cc1cc(c(cc1)OC)OC)CC(=O)...   \n",
       "1-SORA_10_C            c1c(c(cc2c1CC[N@H+]([C@H]2Cc1cc(c(cc1)OC)OC)CC...   \n",
       "1-SORA_10_D            c1c(c(cc2c1CC[N@H+]([C@@H]2Cc1cc(c(cc1)OC)OC)C...   \n",
       "1-SORA_10_E            c1c(c(cc2c1CC[N@@H+]([C@H]2Cc1cc(c(cc1)OC)OC)C...   \n",
       "1-SORA_10_F            c1c(c(cc2c1CC[N@@H+]([C@@H]2Cc1cc(c(cc1)OC)OC)...   \n",
       "1-SORA_2_A               c1cc(ccc1N(C)C)NC(=O)Nc1c2c(nc(c1)C)c(cc(c2)F)F   \n",
       "1-SORA_2_B             c1cc(ccc1[NH+](C)C)NC(=O)Nc1c2c(nc(c1)C)c(cc(c...   \n",
       "1-SORA_3               c1cc(ccc1)c1nnc(o1)C[C@H]1N(CCC1)C(=O)c1nc(sc1...   \n",
       "1-SORA_51_A            c1(cc2c(cc1OC)CC[N@@H+]([C@H]2Cc1cc(c(cc1)OC)O...   \n",
       "1-SORA_51_B            c1(cc2c(cc1OC)CC[N@H+]([C@H]2Cc1cc(c(cc1)OC)OC...   \n",
       "1-SORA_51_C            c1(cc2c(cc1OC)CCN([C@H]2Cc1cc(c(cc1)OC)OC)[C@@...   \n",
       "1-SORA_54              c1cc(c(cc1)C(=O)N1C[C@@H](C(CC1)(F)F)Oc1nc2c(c...   \n",
       "15-Met_16              c1([n+](ccc2c1cc(c(c2)OC)OC)[C@@H](C(=O)NC)c1c...   \n",
       "15-Met_17_A            [C@H]1([NH2+]CCc2c1cc(c(c2)OC)OC)CCc1ccc(cc1)C...   \n",
       "15-Met_17_B             [C@H]1(NCCc2c1cc(c(c2)OC)OC)CCc1ccc(cc1)C(F)(F)F   \n",
       "15-Met_18              c1([n+](ccc2c1cc(c(c2)O)OC)[C@@H](C(=O)NC)c1cc...   \n",
       "15-Met_19_A            [C@H]1([N@H+](CCc2c1cc(c(c2)OC)O)[C@@H](C(=O)N...   \n",
       "15-Met_19_B            [C@H]1([N@@H+](CCc2c1cc(c(c2)OC)O)[C@@H](C(=O)...   \n",
       "15-Met_19_C            [C@H]1(N(CCc2c1cc(c(c2)OC)O)[C@@H](C(=O)NC)c1c...   \n",
       "15-Met_19_D            [C@H]1([N@H+](CCc2c1cc(c(c2)OC)[O-])[C@@H](C(=...   \n",
       "15-Met_19_E            [C@H]1([N@@H+](CCc2c1cc(c(c2)OC)[O-])[C@@H](C(...   \n",
       "2-SORA_52              c1nc(nc(c1Cl)N1CC[C@H](N(CC1)C(=O)c1ccccc1n1nc...   \n",
       "2-SORA_53_A            c1cc(c(cc1)C(=O)N1C[C@@H](CC[C@H]1C)Oc1ccnc2c1...   \n",
       "2-SORA_53_B            c1cc(c(cc1)C(=O)N1C[C@@H](CC[C@H]1C)Oc1cc[nH+]...   \n",
       "2-SORA_55_A            c1cc(c(cc1)C(=O)N1C[C@@H](CC[C@H]1C)Oc1cc[nH+]...   \n",
       "2-SORA_55_B            c1cc(c(cc1)C(=O)N1C[C@@H](CC[C@H]1C)Oc1ccnc2c1...   \n",
       "2-SORA_57_A            c1cc(c(cc1)C(=O)N1C[C@@H](CC[C@H]1C)Oc1cc[nH+]...   \n",
       "...                                                                  ...   \n",
       "DORA_15_C              c12c([C@@H](N(CC1)[C@@H](C(=O)NC)c1ccccc1)CCc1...   \n",
       "DORA_20                [C@H]1(CCCN1S(=O)(=O)c1ccc(s1)Br)C(=O)Nc1cccc(...   \n",
       "DORA_21                [C@H]1(CCCN1S(=O)(=O)c1ccc(cc1)OC)C(=O)Nc1cccc...   \n",
       "DORA_22                [C@H]1(CCCN1S(=O)(=O)c1ccc(cc1)C)C(=O)Nc1cc(cc...   \n",
       "DORA_24_A              C1CN([C@@H](CC1)CCOc1cc(c(cc1)Cl)Cl)C(=O)c1ccc...   \n",
       "DORA_24_B              C1CN([C@H](CC1)CCOc1cc(c(cc1)Cl)Cl)C(=O)c1cccc...   \n",
       "DORA_25_A              C1CN([C@@H](CC1)CCOc1ccc(cc1)F)C(=O)c1ccccc1c1...   \n",
       "DORA_25_B              C1CN([C@H](CC1)CCOc1ccc(cc1)F)C(=O)c1ccccc1c1c...   \n",
       "DORA_26                C1CN([C@@H](CC1)CNC(=O)c1ccc(cc1)F)C(=O)c1cccc...   \n",
       "DORA_28                C1CN([C@@H](CC1)CNC(=O)c1c2c(ccc1)occ2)C(=O)c1...   \n",
       "DORA_33                C1CN([C@@H](CC1)CCOc1ccc(cc1)F)C(=O)c1nc(sc1c1...   \n",
       "DORA_34                CCN(CCN(C)c1oc2c(n1)cccc2)C(=O)c1cc(ccc1n1nccn1)C   \n",
       "DORA_35                c1cc(cc2c1nc(s2)N1CCCN(CC1)C(=O)c1c(cccc1OC)OC)Cl   \n",
       "DORA_36                c1ccc2c(c1)cnc(n2)N1CCCN(CC1)C(=O)c1cc(ccc1n1n...   \n",
       "DORA_37_A              c1(ccc2c(c1)cnc(n2)N1CC[C@H]2N([C@H](C1)CC2)C(...   \n",
       "DORA_37_B              c1(ccc2c(c1)cnc(n2)N1CC[C@@H]2N([C@H](C1)CC2)C...   \n",
       "DORA_37_C              c1(ccc2c(c1)cnc(n2)N1CC[C@H]2N([C@@H](C1)CC2)C...   \n",
       "DORA_37_D              c1(ccc2c(c1)cnc(n2)N1CC[C@H]2N([C@@H](C1)CC2)C...   \n",
       "DORA_38                c1(ccc2c(c1)cnc(n2)N1CC[C@H](N(CC1)C(=O)c1cccc...   \n",
       "DORA_39                c1(ccc2c(c1)nc(o2)N1CC[C@H](N(CC1)C(=O)c1cc(cc...   \n",
       "DORA_56                c1cc(c(cc1)C(=O)N1C[C@@H](CC[C@H]1C)Oc1nccc2c1...   \n",
       "DORA_70                c1c(c(c(cc1F)F)CN1c2ncccc2S(=O)(=O)N(C1=O)c1cc...   \n",
       "DORA_71                n1cc(c(nc1C)C)OC[C@]1([C@H](C1)C(=O)Nc1ccc(cn1...   \n",
       "DORA_7_A               c1ccc(NC(=O)N([C@@H]2c3nc4cccc(c4c(=O)n3CC2)C(...   \n",
       "DORA_7_B               c1ccc(NC(=O)N([C@H]2c3nc4cccc(c4c(=O)n3CC2)C(F...   \n",
       "DORA_8_A               c1cc(ccc1)c1c(NC(=O)[C@H]2N(CCC2)C(=O)CSc2nc3c...   \n",
       "DORA_8_B               c1cc(ccc1)c1c(NC(=O)[C@H]2N(CCC2)C(=O)CSc2[nH+...   \n",
       "DORA_9                 c1c(c(cc(c1)S(=O)(=O)N(c1c(ccc(c1)N(C)C)Cl)CC(...   \n",
       "Filorexant_50          Cc1ccc(c(c1)C(=O)N1C[C@@H](CC[C@H]1C)COc1ncc(c...   \n",
       "ORA-74                 c1c(c(ccc1)C(=O)N(CCn1nc(cc1)c1ncc(cc1)F)CC)n1...   \n",
       "\n",
       "                                                        CANONICAL_SMILES  \\\n",
       "1-SORA-Nalfurafine-71                                                NaN   \n",
       "1-SORA_1                           Cc1oc2cc(NC(=O)Nc3ccnc4cccnc34)ccc2n1   \n",
       "1-SORA_10_A            COc1ccc(CC2N(CC(=O)NCc3ccccc3)CCc4cc(OC)c(OC)c...   \n",
       "1-SORA_10_B            COc1ccc(CC2N(CC(=O)NCc3ccccc3)CCc4cc(OC)c(OC)c...   \n",
       "1-SORA_10_C            COc1ccc(CC2N(CC(=O)NCc3ccccc3)CCc4cc(OC)c(OC)c...   \n",
       "1-SORA_10_D            COc1ccc(CC2N(CC(=O)NCc3ccccc3)CCc4cc(OC)c(OC)c...   \n",
       "1-SORA_10_E            COc1ccc(CC2N(CC(=O)NCc3ccccc3)CCc4cc(OC)c(OC)c...   \n",
       "1-SORA_10_F            COc1ccc(CC2N(CC(=O)NCc3ccccc3)CCc4cc(OC)c(OC)c...   \n",
       "1-SORA_2_A                 CN(C)c1ccc(NC(=O)Nc2cc(C)nc3c(F)cc(F)cc23)cc1   \n",
       "1-SORA_2_B                 CN(C)c1ccc(NC(=O)Nc2cc(C)nc3c(F)cc(F)cc23)cc1   \n",
       "1-SORA_3               Cc1nc(C(=O)N2CCC[C@H]2Cc3oc(nn3)c4ccccc4)c(s1)...   \n",
       "1-SORA_51_A            COc1ccc(C[C@@H]2N(CCc3cc(OC)c(OC)cc23)[C@@H](C...   \n",
       "1-SORA_51_B            COc1ccc(C[C@@H]2N(CCc3cc(OC)c(OC)cc23)[C@@H](C...   \n",
       "1-SORA_51_C            COc1ccc(C[C@@H]2N(CCc3cc(OC)c(OC)cc23)[C@@H](C...   \n",
       "1-SORA_54              FC1(F)CCN(C[C@@H]1Oc2ccc3ccccc3n2)C(=O)c4ccccc...   \n",
       "15-Met_16              CNC(=O)[C@@H](c1ccccc1)[n+]2ccc3cc(OC)c(OC)cc3...   \n",
       "15-Met_17_A                COc1cc2CCN[C@@H](CCc3ccc(cc3)C(F)(F)F)c2cc1OC   \n",
       "15-Met_17_B                COc1cc2CCN[C@@H](CCc3ccc(cc3)C(F)(F)F)c2cc1OC   \n",
       "15-Met_18              CNC(=O)[C@@H](c1ccccc1)[n+]2ccc3cc(O)c(OC)cc3c...   \n",
       "15-Met_19_A            CNC(=O)[C@H](N1CCc2cc(OC)c(O)cc2[C@@H]1CCc3ccc...   \n",
       "15-Met_19_B            CNC(=O)[C@H](N1CCc2cc(OC)c(O)cc2[C@@H]1CCc3ccc...   \n",
       "15-Met_19_C            CNC(=O)[C@H](N1CCc2cc(OC)c(O)cc2[C@@H]1CCc3ccc...   \n",
       "15-Met_19_D            CNC(=O)[C@H](N1CCc2cc(OC)c(O)cc2[C@@H]1CCc3ccc...   \n",
       "15-Met_19_E            CNC(=O)[C@H](N1CCc2cc(OC)c(O)cc2[C@@H]1CCc3ccc...   \n",
       "2-SORA_52              C[C@@H]1CCN(CCN1C(=O)c2ccccc2n3nccn3)c4nc(C)nc...   \n",
       "2-SORA_53_A            C[C@@H]1CC[C@H](CN1C(=O)c2ccccc2n3nccn3)Oc4ccn...   \n",
       "2-SORA_53_B            CC1CCC(CN1C(=O)c2ccccc2n3nccn3)Oc4ccnc5c(F)cccc45   \n",
       "2-SORA_55_A               CC1CCC(CN1C(=O)c2ccccc2n3nccn3)Oc4ccnc5ccccc45   \n",
       "2-SORA_55_B               CC1CCC(CN1C(=O)c2ccccc2n3nccn3)Oc4ccnc5ccccc45   \n",
       "2-SORA_57_A                                                          NaN   \n",
       "...                                                                  ...   \n",
       "DORA_15_C              CNC(=O)[C@H](N1CCc2cc(OC)c(OC)cc2[C@@H]1CCc3cc...   \n",
       "DORA_20                CSc1cccc(NC(=O)[C@@H]2CCCN2S(=O)(=O)c3ccc(Br)s...   \n",
       "DORA_21                COc1ccc(cc1)S(=O)(=O)N2CCC[C@H]2C(=O)Nc3cccc(S...   \n",
       "DORA_22                                                              NaN   \n",
       "DORA_24_A                   COc1cccc(c1)C(=O)N2CCCCC2CCOc3ccc(Cl)c(Cl)c3   \n",
       "DORA_24_B                   COc1cccc(c1)C(=O)N2CCCCC2CCOc3ccc(Cl)c(Cl)c3   \n",
       "DORA_25_A                    Fc1ccc(OCCC2CCCCN2C(=O)c3ccccc3c4ccccc4)cc1   \n",
       "DORA_25_B                    Fc1ccc(OCCC2CCCCN2C(=O)c3ccccc3c4ccccc4)cc1   \n",
       "DORA_26                Fc1ccc(cc1)C(=O)NC[C@@H]2CCCCN2C(=O)c3ccccc3c4...   \n",
       "DORA_28                Cc1nc(C(=O)N2CCCC[C@H]2CNC(=O)c3cccc4occc34)c(...   \n",
       "DORA_33                Cc1nc(C(=O)N2CCCC[C@H]2CCOc3ccc(F)cc3)c(s1)c4c...   \n",
       "DORA_34                  CCN(CCN(C)c1oc2ccccc2n1)C(=O)c3cc(C)ccc3n4nccn4   \n",
       "DORA_35                  COc1cccc(OC)c1C(=O)N2CCCN(CC2)c3nc4ccc(Cl)cc4s3   \n",
       "DORA_36                Cc1ccc(c(c1)C(=O)N2CCCN(CC2)c3ncc4ccccc4n3)n5n...   \n",
       "DORA_37_A                                                            NaN   \n",
       "DORA_37_B                                                            NaN   \n",
       "DORA_37_C                                                            NaN   \n",
       "DORA_37_D                                                            NaN   \n",
       "DORA_38                C[C@@H]1CCN(CCN1C(=O)c2ccccc2n3nccn3)c4ncc5cc(...   \n",
       "DORA_39                C[C@@H]1CCN(CCN1C(=O)c2cc(C)ccc2n3nccn3)c4oc5c...   \n",
       "DORA_56                C[C@@H]1CC[C@H](CN1C(=O)c2ccccc2n3nccn3)Oc4ncc...   \n",
       "DORA_70                COc1cc(cnc1OC)N2C(=O)N(Cc3c(F)cc(F)cc3F)c4nccc...   \n",
       "DORA_71                Cc1ncc(OC[C@]2(C[C@H]2C(=O)Nc3ccc(F)cn3)c4cccc...   \n",
       "DORA_7_A                                                             NaN   \n",
       "DORA_7_B                                                             NaN   \n",
       "DORA_8_A               Cn1c(SCC(=O)N2CCC[C@H]2C(=O)Nc3ccccc3c4ccccc4)...   \n",
       "DORA_8_B               Cn1c(SCC(=O)N2CCC[C@H]2C(=O)Nc3ccccc3c4ccccc4)...   \n",
       "DORA_9                 CCN(Cc1cc(C)n(C)n1)C(=O)CN(c2cc(ccc2Cl)N(C)C)S...   \n",
       "Filorexant_50          C[C@@H]1CC[C@@H](COc2ccc(F)cn2)CN1C(=O)c3cc(C)...   \n",
       "ORA-74                   CCN(CCn1ccc(n1)c2ccc(F)cn2)C(=O)c3ccccc3n4nccn4   \n",
       "\n",
       "                       OX1_IC50  OX2_IC50   OX1_KI  OX2_KI  pIC50_OX1  \\\n",
       "1-SORA-Nalfurafine-71       NaN       NaN      NaN     NaN        NaN   \n",
       "1-SORA_1                   40.0    1194.0      NaN     NaN       1.60   \n",
       "1-SORA_10_A               119.0    8152.0      NaN     NaN       2.08   \n",
       "1-SORA_10_B               119.0    8152.0      NaN     NaN       2.08   \n",
       "1-SORA_10_C               119.0    8152.0      NaN     NaN       2.08   \n",
       "1-SORA_10_D               119.0    8152.0      NaN     NaN       2.08   \n",
       "1-SORA_10_E               119.0    8152.0      NaN     NaN       2.08   \n",
       "1-SORA_10_F               119.0    8152.0      NaN     NaN       2.08   \n",
       "1-SORA_2_A                 27.0       NaN    22.00  1405.0       1.43   \n",
       "1-SORA_2_B                 27.0       NaN    22.00  1405.0       1.43   \n",
       "1-SORA_3                    5.1       NaN     1.10   129.0       0.71   \n",
       "1-SORA_51_A                 6.0     417.0      NaN     NaN       0.78   \n",
       "1-SORA_51_B                 6.0     417.0      NaN     NaN       0.78   \n",
       "1-SORA_51_C                 6.0     417.0      NaN     NaN       0.78   \n",
       "1-SORA_54                   NaN       NaN     1.30   521.0        NaN   \n",
       "15-Met_16                   NaN       NaN      NaN     NaN        NaN   \n",
       "15-Met_17_A                 NaN       NaN      NaN     NaN        NaN   \n",
       "15-Met_17_B                 NaN       NaN      NaN     NaN        NaN   \n",
       "15-Met_18                   NaN       NaN      NaN     NaN        NaN   \n",
       "15-Met_19_A                 NaN       NaN    13.00     8.0        NaN   \n",
       "15-Met_19_B                 NaN       NaN    13.00     8.0        NaN   \n",
       "15-Met_19_C                 NaN       NaN    13.00     8.0        NaN   \n",
       "15-Met_19_D                 NaN       NaN    13.00     8.0        NaN   \n",
       "15-Met_19_E                 NaN       NaN    13.00     8.0        NaN   \n",
       "2-SORA_52               10000.0      48.0      NaN     NaN       4.00   \n",
       "2-SORA_53_A              3910.0      18.0   965.00     0.6       3.59   \n",
       "2-SORA_53_B              3910.0      18.0   965.00     0.6       3.59   \n",
       "2-SORA_55_A             10000.0      47.0  2700.00     6.8       4.00   \n",
       "2-SORA_55_B             10000.0      47.0  2700.00     6.8       4.00   \n",
       "2-SORA_57_A             30000.0     390.0      NaN     NaN       4.48   \n",
       "...                         ...       ...      ...     ...        ...   \n",
       "DORA_15_C                  13.0       8.0      NaN     NaN       1.11   \n",
       "DORA_20                    21.0      10.0      NaN     NaN       1.32   \n",
       "DORA_21                    31.0       7.0      NaN     NaN       1.49   \n",
       "DORA_22                    60.0      11.0      NaN     NaN       1.78   \n",
       "DORA_24_A                   NaN       NaN     6.90     6.3        NaN   \n",
       "DORA_24_B                   NaN       NaN     6.90     6.3        NaN   \n",
       "DORA_25_A                   NaN       NaN     8.30     7.7        NaN   \n",
       "DORA_25_B                   NaN       NaN     8.30     7.7        NaN   \n",
       "DORA_26                     NaN       NaN     9.90     9.6        NaN   \n",
       "DORA_28                     NaN       NaN     9.40     9.5        NaN   \n",
       "DORA_33                    12.0      14.0     0.06     1.0       1.08   \n",
       "DORA_34                    13.0      18.0      NaN     NaN       1.11   \n",
       "DORA_35                   630.0      98.0      NaN     NaN       2.80   \n",
       "DORA_36                    29.0      27.0      NaN     NaN       1.46   \n",
       "DORA_37_A                  98.0     136.0      NaN     NaN       1.99   \n",
       "DORA_37_B                  98.0     136.0      NaN     NaN       1.99   \n",
       "DORA_37_C                  98.0     136.0      NaN     NaN       1.99   \n",
       "DORA_37_D                  98.0     136.0      NaN     NaN       1.99   \n",
       "DORA_38                    27.0      27.0      NaN     NaN       1.43   \n",
       "DORA_39                    50.0      56.0      NaN     NaN       1.70   \n",
       "DORA_56                    33.0      25.0    11.00     0.3       1.52   \n",
       "DORA_70                     NaN       NaN      NaN     NaN        NaN   \n",
       "DORA_71                     NaN       NaN     5.70     3.0        NaN   \n",
       "DORA_7_A                    NaN       NaN      NaN     NaN        NaN   \n",
       "DORA_7_B                    NaN       NaN      NaN     NaN        NaN   \n",
       "DORA_8_A                    NaN       NaN     3.00     0.2        NaN   \n",
       "DORA_8_B                    NaN       NaN     3.00     0.2        NaN   \n",
       "DORA_9                      6.0       4.0      NaN     NaN       0.78   \n",
       "Filorexant_50              11.0      11.0     2.20     0.3       1.04   \n",
       "ORA-74                      NaN       NaN      NaN     NaN        NaN   \n",
       "\n",
       "                       pIC50_OX2  LOG_OX1_KI  LOG_OX2_KI  XP_SCORE  SP_SCORE  \\\n",
       "1-SORA-Nalfurafine-71        NaN         NaN         NaN    -6.333    -6.674   \n",
       "1-SORA_1                    3.08         NaN         NaN    -6.641    -6.773   \n",
       "1-SORA_10_A                 3.91         NaN         NaN    -7.989    -6.146   \n",
       "1-SORA_10_B                 3.91         NaN         NaN    -8.213    -6.711   \n",
       "1-SORA_10_C                 3.91         NaN         NaN    -6.729    -5.977   \n",
       "1-SORA_10_D                 3.91         NaN         NaN    -5.035    -4.874   \n",
       "1-SORA_10_E                 3.91         NaN         NaN    -5.752    -4.911   \n",
       "1-SORA_10_F                 3.91         NaN         NaN    -6.719    -5.933   \n",
       "1-SORA_2_A                   NaN        1.34        3.15    -6.717    -6.717   \n",
       "1-SORA_2_B                   NaN        1.34        3.15    -3.191    -5.459   \n",
       "1-SORA_3                     NaN        0.04        2.11    -8.815    -7.559   \n",
       "1-SORA_51_A                 2.62         NaN         NaN    -4.964    -6.159   \n",
       "1-SORA_51_B                 2.62         NaN         NaN    -2.699    -6.953   \n",
       "1-SORA_51_C                 2.62         NaN         NaN    -5.564    -4.410   \n",
       "1-SORA_54                    NaN        0.11        2.72    -7.633    -6.605   \n",
       "15-Met_16                    NaN         NaN         NaN    -7.989    -7.021   \n",
       "15-Met_17_A                  NaN         NaN         NaN    -7.486    -7.220   \n",
       "15-Met_17_B                  NaN         NaN         NaN    -5.528    -4.997   \n",
       "15-Met_18                    NaN         NaN         NaN    -9.688    -9.356   \n",
       "15-Met_19_A                  NaN        1.11        0.90    -5.953    -6.191   \n",
       "15-Met_19_B                  NaN        1.11        0.90    -6.512    -6.961   \n",
       "15-Met_19_C                  NaN        1.11        0.90    -6.898    -6.520   \n",
       "15-Met_19_D                  NaN        1.11        0.90    -3.996    -4.048   \n",
       "15-Met_19_E                  NaN        1.11        0.90    -3.935    -4.046   \n",
       "2-SORA_52                   1.68         NaN         NaN    -6.812    -5.804   \n",
       "2-SORA_53_A                 1.26        2.98       -0.22    -7.198    -5.579   \n",
       "2-SORA_53_B                 1.26        2.98       -0.22    -5.783    -7.150   \n",
       "2-SORA_55_A                 1.67        3.43        0.83    -6.321    -8.508   \n",
       "2-SORA_55_B                 1.67        3.43        0.83    -4.828    -4.190   \n",
       "2-SORA_57_A                 2.59         NaN         NaN    -3.471    -6.631   \n",
       "...                          ...         ...         ...       ...       ...   \n",
       "DORA_15_C                   0.90         NaN         NaN    -7.101    -6.233   \n",
       "DORA_20                     1.00         NaN         NaN    -6.566    -6.669   \n",
       "DORA_21                     0.85         NaN         NaN    -6.381    -4.969   \n",
       "DORA_22                     1.04         NaN         NaN    -7.516    -6.241   \n",
       "DORA_24_A                    NaN        0.84        0.80    -7.958    -6.609   \n",
       "DORA_24_B                    NaN        0.84        0.80    -7.505    -6.948   \n",
       "DORA_25_A                    NaN        0.92        0.89    -8.333    -6.755   \n",
       "DORA_25_B                    NaN        0.92        0.89    -8.173    -7.326   \n",
       "DORA_26                      NaN        1.00        0.98    -8.645    -7.423   \n",
       "DORA_28                      NaN        0.97        0.98    -8.967    -5.340   \n",
       "DORA_33                     1.15       -1.22        0.00    -7.907    -5.788   \n",
       "DORA_34                     1.26         NaN         NaN    -7.449    -7.127   \n",
       "DORA_35                     1.99         NaN         NaN    -7.204    -5.046   \n",
       "DORA_36                     1.43         NaN         NaN    -7.435    -8.218   \n",
       "DORA_37_A                   2.13         NaN         NaN    -7.957    -8.670   \n",
       "DORA_37_B                   2.13         NaN         NaN    -6.590    -5.700   \n",
       "DORA_37_C                   2.13         NaN         NaN    -8.000    -5.142   \n",
       "DORA_37_D                   2.13         NaN         NaN    -8.000    -5.142   \n",
       "DORA_38                     1.43         NaN         NaN    -7.507    -7.358   \n",
       "DORA_39                     1.75         NaN         NaN    -7.902    -7.101   \n",
       "DORA_56                     1.40        1.04       -0.52    -7.139    -7.750   \n",
       "DORA_70                      NaN         NaN         NaN    -5.047    -5.950   \n",
       "DORA_71                      NaN        0.76        0.48    -7.058    -5.905   \n",
       "DORA_7_A                     NaN         NaN         NaN    -8.952    -7.105   \n",
       "DORA_7_B                     NaN         NaN         NaN    -8.192    -7.592   \n",
       "DORA_8_A                     NaN        0.48       -0.70    -9.063    -7.027   \n",
       "DORA_8_B                     NaN        0.48       -0.70    -4.888    -5.339   \n",
       "DORA_9                      0.60         NaN         NaN    -6.373    -6.546   \n",
       "Filorexant_50               1.04         NaN       -0.52    -7.637    -6.215   \n",
       "ORA-74                       NaN         NaN         NaN    -8.249    -6.722   \n",
       "\n",
       "                       SP_VINA_RESCORED  XP_VINA_RESCORED  \n",
       "1-SORA-Nalfurafine-71          -9.00607          -6.80748  \n",
       "1-SORA_1                       -7.65008          -7.05350  \n",
       "1-SORA_10_A                    -5.42915          -5.91634  \n",
       "1-SORA_10_B                    -6.59462          -3.48512  \n",
       "1-SORA_10_C                    -5.38389          -5.73287  \n",
       "1-SORA_10_D                    -6.18562          -4.38168  \n",
       "1-SORA_10_E                    -5.55408          -8.09357  \n",
       "1-SORA_10_F                    -6.02847          -4.16492  \n",
       "1-SORA_2_A                     -8.70205          -7.03535  \n",
       "1-SORA_2_B                     -6.56158          -7.06625  \n",
       "1-SORA_3                       -9.59822          -7.81885  \n",
       "1-SORA_51_A                    -7.64835          -7.92499  \n",
       "1-SORA_51_B                    -7.84061          -7.36263  \n",
       "1-SORA_51_C                    -1.89404          -5.39470  \n",
       "1-SORA_54                      -6.84526          -8.61159  \n",
       "15-Met_16                      -7.20825          -7.39467  \n",
       "15-Met_17_A                    -6.68959          -7.97135  \n",
       "15-Met_17_B                    -6.63235          -7.81147  \n",
       "15-Met_18                      -8.31758          -7.42623  \n",
       "15-Met_19_A                    -5.65367          -6.52172  \n",
       "15-Met_19_B                    -8.70449          -5.61241  \n",
       "15-Met_19_C                    -8.12674          -9.37989  \n",
       "15-Met_19_D                    -8.15398          -7.53254  \n",
       "15-Met_19_E                    -5.47154          -5.78237  \n",
       "2-SORA_52                      -5.52142          -7.95085  \n",
       "2-SORA_53_A                    -8.09544         -10.97059  \n",
       "2-SORA_53_B                    -9.40963          -8.61886  \n",
       "2-SORA_55_A                    -9.45251          -7.58394  \n",
       "2-SORA_55_B                    -8.86265         -10.42161  \n",
       "2-SORA_57_A                    -8.22103          -9.40984  \n",
       "...                                 ...               ...  \n",
       "DORA_15_C                      -8.14738          -7.67377  \n",
       "DORA_20                        -6.05306          -6.17666  \n",
       "DORA_21                        -5.17229          -7.34102  \n",
       "DORA_22                        -5.81926          -8.13979  \n",
       "DORA_24_A                      -5.44145          -7.46592  \n",
       "DORA_24_B                      -4.50705          -6.40005  \n",
       "DORA_25_A                      -7.28706          -8.32938  \n",
       "DORA_25_B                      -7.81382          -8.14072  \n",
       "DORA_26                       -10.50425          -8.84235  \n",
       "DORA_28                        -8.35753          -7.76864  \n",
       "DORA_33                        -6.80323          -7.98560  \n",
       "DORA_34                        -8.16746          -7.30500  \n",
       "DORA_35                        -6.74117          -8.22324  \n",
       "DORA_36                       -11.68772         -11.87754  \n",
       "DORA_37_A                     -12.53133         -13.21041  \n",
       "DORA_37_B                      -8.28947          -3.22267  \n",
       "DORA_37_C                      -8.21082         -13.36213  \n",
       "DORA_37_D                      -8.21082         -13.36213  \n",
       "DORA_38                        -8.04994          -7.78946  \n",
       "DORA_39                       -10.71861          -8.39244  \n",
       "DORA_56                       -10.04877         -10.48244  \n",
       "DORA_70                        -7.88827          -6.81021  \n",
       "DORA_71                        -7.39120          -6.98702  \n",
       "DORA_7_A                      -10.73155         -10.21900  \n",
       "DORA_7_B                       -9.87138          -9.55432  \n",
       "DORA_8_A                       -8.81549          -6.91556  \n",
       "DORA_8_B                       -3.98695          -8.34892  \n",
       "DORA_9                         -6.03573          -5.39478  \n",
       "Filorexant_50                  -8.15446          -9.41448  \n",
       "ORA-74                         -6.24480          -7.22251  \n",
       "\n",
       "[133 rows x 19 columns]"
      ]
     },
     "execution_count": 5,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "import glob\n",
    "import numpy as np\n",
    "\n",
    "def save_glide_rescores(receptor_scores, receptor, tool):\n",
    "    \"\"\"Save binding affinity of all files in path into DataFrame.\"\"\"\n",
    "    path = receptor + \"_\" + tool + \"_vina_rescored/\"\n",
    "    colname = tool + \"_VINA_RESCORED\"\n",
    "    # Create new columns to store data\n",
    "    receptor_scores[colname] = np.zeros(len(receptor_scores))\n",
    "    # Save vina rescore\n",
    "    for file in glob.glob(path + '*.out'):\n",
    "        ligname = file.replace('_rescore.out', \"\").replace(path + receptor +\n",
    "                                                           \"_\" + tool + \"_\", \"\")\n",
    "        with open(file, 'r') as f:\n",
    "            score = parse_logfile(f)\n",
    "        receptor_scores.loc[ligname, colname] = score\n",
    "        \n",
    "save_glide_rescores(scores_4S0V, \"4S0V\", \"XP\")\n",
    "save_glide_rescores(scores_4ZJ8, \"4ZJ8\", \"SP\")\n",
    "save_glide_rescores(scores_4ZJ8, \"4ZJ8\", \"XP\")\n",
    "save_glide_rescores(scores_4ZJC, \"4ZJC\", \"SP\")\n",
    "save_glide_rescores(scores_4ZJC, \"4ZJC\", \"XP\")\n",
    "\n",
    "scores_4ZJC"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "## Parsing AutoDock Vina scores"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 6,
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/html": [
       "<div>\n",
       "<style scoped>\n",
       "    .dataframe tbody tr th:only-of-type {\n",
       "        vertical-align: middle;\n",
       "    }\n",
       "\n",
       "    .dataframe tbody tr th {\n",
       "        vertical-align: top;\n",
       "    }\n",
       "\n",
       "    .dataframe thead th {\n",
       "        text-align: right;\n",
       "    }\n",
       "</style>\n",
       "<table border=\"1\" class=\"dataframe\">\n",
       "  <thead>\n",
       "    <tr style=\"text-align: right;\">\n",
       "      <th></th>\n",
       "      <th>NAME</th>\n",
       "      <th>LIG_TYPE</th>\n",
       "      <th>CHEMBLID</th>\n",
       "      <th>PUBCHEM_CID</th>\n",
       "      <th>SYNONYMS</th>\n",
       "      <th>LIGPREP_SMILES</th>\n",
       "      <th>CANONICAL_SMILES</th>\n",
       "      <th>OX1_IC50</th>\n",
       "      <th>OX2_IC50</th>\n",
       "      <th>OX1_KI</th>\n",
       "      <th>OX2_KI</th>\n",
       "      <th>pIC50_OX1</th>\n",
       "      <th>pIC50_OX2</th>\n",
       "      <th>LOG_OX1_KI</th>\n",
       "      <th>LOG_OX2_KI</th>\n",
       "      <th>XP_SCORE</th>\n",
       "      <th>SP_SCORE</th>\n",
       "      <th>SP_VINA_RESCORED</th>\n",
       "      <th>XP_VINA_RESCORED</th>\n",
       "      <th>VINA_SCORE</th>\n",
       "    </tr>\n",
       "  </thead>\n",
       "  <tbody>\n",
       "    <tr>\n",
       "      <th>1-SORA-Nalfurafine-71</th>\n",
       "      <td>1-SORA-Nalfurafine-71</td>\n",
       "      <td>1-SORA</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>c1(ccccc1S(=O)(=O)N1[C@@H]2Cc3c4[C@@]5([C@]2(C...</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>-6.333</td>\n",
       "      <td>-6.674</td>\n",
       "      <td>-9.00607</td>\n",
       "      <td>-6.80748</td>\n",
       "      <td>-4.96219</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>1-SORA_1</th>\n",
       "      <td>1-SORA_1</td>\n",
       "      <td>1-SORA</td>\n",
       "      <td>CHEMBL291536</td>\n",
       "      <td>6604926.0</td>\n",
       "      <td>SB-334867-A|SB-334867</td>\n",
       "      <td>c12cc(ccc1nc(o2)C)NC(=O)Nc1c2c(ncc1)cccn2</td>\n",
       "      <td>Cc1oc2cc(NC(=O)Nc3ccnc4cccnc34)ccc2n1</td>\n",
       "      <td>40.0</td>\n",
       "      <td>1194.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>1.60</td>\n",
       "      <td>3.08</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>-6.641</td>\n",
       "      <td>-6.773</td>\n",
       "      <td>-7.65008</td>\n",
       "      <td>-7.05350</td>\n",
       "      <td>-6.91490</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>1-SORA_10_A</th>\n",
       "      <td>1-SORA_10</td>\n",
       "      <td>1-SORA</td>\n",
       "      <td>CHEMBL490489</td>\n",
       "      <td>10278102.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>c1c(c(cc2c1CCN([C@H]2Cc1cc(c(cc1)OC)OC)CC(=O)N...</td>\n",
       "      <td>COc1ccc(CC2N(CC(=O)NCc3ccccc3)CCc4cc(OC)c(OC)c...</td>\n",
       "      <td>119.0</td>\n",
       "      <td>8152.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>2.08</td>\n",
       "      <td>3.91</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>-7.989</td>\n",
       "      <td>-6.146</td>\n",
       "      <td>-5.42915</td>\n",
       "      <td>-5.91634</td>\n",
       "      <td>-7.03858</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>1-SORA_10_B</th>\n",
       "      <td>1-SORA_10</td>\n",
       "      <td>1-SORA</td>\n",
       "      <td>CHEMBL490489</td>\n",
       "      <td>10278102.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>c1c(c(cc2c1CCN([C@@H]2Cc1cc(c(cc1)OC)OC)CC(=O)...</td>\n",
       "      <td>COc1ccc(CC2N(CC(=O)NCc3ccccc3)CCc4cc(OC)c(OC)c...</td>\n",
       "      <td>119.0</td>\n",
       "      <td>8152.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>2.08</td>\n",
       "      <td>3.91</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>-8.213</td>\n",
       "      <td>-6.711</td>\n",
       "      <td>-6.59462</td>\n",
       "      <td>-3.48512</td>\n",
       "      <td>-7.77681</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>1-SORA_10_C</th>\n",
       "      <td>1-SORA_10</td>\n",
       "      <td>1-SORA</td>\n",
       "      <td>CHEMBL490489</td>\n",
       "      <td>10278102.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>c1c(c(cc2c1CC[N@H+]([C@H]2Cc1cc(c(cc1)OC)OC)CC...</td>\n",
       "      <td>COc1ccc(CC2N(CC(=O)NCc3ccccc3)CCc4cc(OC)c(OC)c...</td>\n",
       "      <td>119.0</td>\n",
       "      <td>8152.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>2.08</td>\n",
       "      <td>3.91</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>-6.729</td>\n",
       "      <td>-5.977</td>\n",
       "      <td>-5.38389</td>\n",
       "      <td>-5.73287</td>\n",
       "      <td>-7.91852</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>1-SORA_10_D</th>\n",
       "      <td>1-SORA_10</td>\n",
       "      <td>1-SORA</td>\n",
       "      <td>CHEMBL490489</td>\n",
       "      <td>10278102.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>c1c(c(cc2c1CC[N@H+]([C@@H]2Cc1cc(c(cc1)OC)OC)C...</td>\n",
       "      <td>COc1ccc(CC2N(CC(=O)NCc3ccccc3)CCc4cc(OC)c(OC)c...</td>\n",
       "      <td>119.0</td>\n",
       "      <td>8152.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>2.08</td>\n",
       "      <td>3.91</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>-5.035</td>\n",
       "      <td>-4.874</td>\n",
       "      <td>-6.18562</td>\n",
       "      <td>-4.38168</td>\n",
       "      <td>-8.24507</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>1-SORA_10_E</th>\n",
       "      <td>1-SORA_10</td>\n",
       "      <td>1-SORA</td>\n",
       "      <td>CHEMBL490489</td>\n",
       "      <td>10278102.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>c1c(c(cc2c1CC[N@@H+]([C@H]2Cc1cc(c(cc1)OC)OC)C...</td>\n",
       "      <td>COc1ccc(CC2N(CC(=O)NCc3ccccc3)CCc4cc(OC)c(OC)c...</td>\n",
       "      <td>119.0</td>\n",
       "      <td>8152.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>2.08</td>\n",
       "      <td>3.91</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>-5.752</td>\n",
       "      <td>-4.911</td>\n",
       "      <td>-5.55408</td>\n",
       "      <td>-8.09357</td>\n",
       "      <td>-7.56931</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>1-SORA_10_F</th>\n",
       "      <td>1-SORA_10</td>\n",
       "      <td>1-SORA</td>\n",
       "      <td>CHEMBL490489</td>\n",
       "      <td>10278102.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>c1c(c(cc2c1CC[N@@H+]([C@@H]2Cc1cc(c(cc1)OC)OC)...</td>\n",
       "      <td>COc1ccc(CC2N(CC(=O)NCc3ccccc3)CCc4cc(OC)c(OC)c...</td>\n",
       "      <td>119.0</td>\n",
       "      <td>8152.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>2.08</td>\n",
       "      <td>3.91</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>-6.719</td>\n",
       "      <td>-5.933</td>\n",
       "      <td>-6.02847</td>\n",
       "      <td>-4.16492</td>\n",
       "      <td>-8.62810</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>1-SORA_2_A</th>\n",
       "      <td>1-SORA_2</td>\n",
       "      <td>1-SORA</td>\n",
       "      <td>CHEMBL1334465</td>\n",
       "      <td>4331799.0</td>\n",
       "      <td>SB-408124</td>\n",
       "      <td>c1cc(ccc1N(C)C)NC(=O)Nc1c2c(nc(c1)C)c(cc(c2)F)F</td>\n",
       "      <td>CN(C)c1ccc(NC(=O)Nc2cc(C)nc3c(F)cc(F)cc23)cc1</td>\n",
       "      <td>27.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>22.00</td>\n",
       "      <td>1405.0</td>\n",
       "      <td>1.43</td>\n",
       "      <td>NaN</td>\n",
       "      <td>1.34</td>\n",
       "      <td>3.15</td>\n",
       "      <td>-6.717</td>\n",
       "      <td>-6.717</td>\n",
       "      <td>-8.70205</td>\n",
       "      <td>-7.03535</td>\n",
       "      <td>-7.25916</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>1-SORA_2_B</th>\n",
       "      <td>1-SORA_2</td>\n",
       "      <td>1-SORA</td>\n",
       "      <td>CHEMBL1334465</td>\n",
       "      <td>4331799.0</td>\n",
       "      <td>SB-408124</td>\n",
       "      <td>c1cc(ccc1[NH+](C)C)NC(=O)Nc1c2c(nc(c1)C)c(cc(c...</td>\n",
       "      <td>CN(C)c1ccc(NC(=O)Nc2cc(C)nc3c(F)cc(F)cc23)cc1</td>\n",
       "      <td>27.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>22.00</td>\n",
       "      <td>1405.0</td>\n",
       "      <td>1.43</td>\n",
       "      <td>NaN</td>\n",
       "      <td>1.34</td>\n",
       "      <td>3.15</td>\n",
       "      <td>-3.191</td>\n",
       "      <td>-5.459</td>\n",
       "      <td>-6.56158</td>\n",
       "      <td>-7.06625</td>\n",
       "      <td>-7.23759</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>1-SORA_3</th>\n",
       "      <td>1-SORA_3</td>\n",
       "      <td>1-SORA</td>\n",
       "      <td>CHEMBL2110363</td>\n",
       "      <td>10204153.0</td>\n",
       "      <td>SB-674042</td>\n",
       "      <td>c1cc(ccc1)c1nnc(o1)C[C@H]1N(CCC1)C(=O)c1nc(sc1...</td>\n",
       "      <td>Cc1nc(C(=O)N2CCC[C@H]2Cc3oc(nn3)c4ccccc4)c(s1)...</td>\n",
       "      <td>5.1</td>\n",
       "      <td>NaN</td>\n",
       "      <td>1.10</td>\n",
       "      <td>129.0</td>\n",
       "      <td>0.71</td>\n",
       "      <td>NaN</td>\n",
       "      <td>0.04</td>\n",
       "      <td>2.11</td>\n",
       "      <td>-8.815</td>\n",
       "      <td>-7.559</td>\n",
       "      <td>-9.59822</td>\n",
       "      <td>-7.81885</td>\n",
       "      <td>-9.30718</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>1-SORA_51_A</th>\n",
       "      <td>1-SORA_51</td>\n",
       "      <td>1-SORA</td>\n",
       "      <td>CHEMBL2413367</td>\n",
       "      <td>54765113.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>c1(cc2c(cc1OC)CC[N@@H+]([C@H]2Cc1cc(c(cc1)OC)O...</td>\n",
       "      <td>COc1ccc(C[C@@H]2N(CCc3cc(OC)c(OC)cc23)[C@@H](C...</td>\n",
       "      <td>6.0</td>\n",
       "      <td>417.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>0.78</td>\n",
       "      <td>2.62</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>-4.964</td>\n",
       "      <td>-6.159</td>\n",
       "      <td>-7.64835</td>\n",
       "      <td>-7.92499</td>\n",
       "      <td>-3.75929</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>1-SORA_51_B</th>\n",
       "      <td>1-SORA_51</td>\n",
       "      <td>1-SORA</td>\n",
       "      <td>CHEMBL2413367</td>\n",
       "      <td>54765113.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>c1(cc2c(cc1OC)CC[N@H+]([C@H]2Cc1cc(c(cc1)OC)OC...</td>\n",
       "      <td>COc1ccc(C[C@@H]2N(CCc3cc(OC)c(OC)cc23)[C@@H](C...</td>\n",
       "      <td>6.0</td>\n",
       "      <td>417.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>0.78</td>\n",
       "      <td>2.62</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>-2.699</td>\n",
       "      <td>-6.953</td>\n",
       "      <td>-7.84061</td>\n",
       "      <td>-7.36263</td>\n",
       "      <td>-7.52501</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>1-SORA_51_C</th>\n",
       "      <td>1-SORA_51</td>\n",
       "      <td>1-SORA</td>\n",
       "      <td>CHEMBL2413367</td>\n",
       "      <td>54765113.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>c1(cc2c(cc1OC)CCN([C@H]2Cc1cc(c(cc1)OC)OC)[C@@...</td>\n",
       "      <td>COc1ccc(C[C@@H]2N(CCc3cc(OC)c(OC)cc23)[C@@H](C...</td>\n",
       "      <td>6.0</td>\n",
       "      <td>417.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>0.78</td>\n",
       "      <td>2.62</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>-5.564</td>\n",
       "      <td>-4.410</td>\n",
       "      <td>-1.89404</td>\n",
       "      <td>-5.39470</td>\n",
       "      <td>-2.92390</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>1-SORA_54</th>\n",
       "      <td>1-SORA_54</td>\n",
       "      <td>1-SORA</td>\n",
       "      <td>CHEMBL3394848</td>\n",
       "      <td>77107594.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>c1cc(c(cc1)C(=O)N1C[C@@H](C(CC1)(F)F)Oc1nc2c(c...</td>\n",
       "      <td>FC1(F)CCN(C[C@@H]1Oc2ccc3ccccc3n2)C(=O)c4ccccc...</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>1.30</td>\n",
       "      <td>521.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>0.11</td>\n",
       "      <td>2.72</td>\n",
       "      <td>-7.633</td>\n",
       "      <td>-6.605</td>\n",
       "      <td>-6.84526</td>\n",
       "      <td>-8.61159</td>\n",
       "      <td>-8.80752</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>15-Met_16</th>\n",
       "      <td>15-Met_16</td>\n",
       "      <td>DORA</td>\n",
       "      <td>CHEMBL3542208</td>\n",
       "      <td>102128903.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>c1([n+](ccc2c1cc(c(c2)OC)OC)[C@@H](C(=O)NC)c1c...</td>\n",
       "      <td>CNC(=O)[C@@H](c1ccccc1)[n+]2ccc3cc(OC)c(OC)cc3...</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>-7.989</td>\n",
       "      <td>-7.021</td>\n",
       "      <td>-7.20825</td>\n",
       "      <td>-7.39467</td>\n",
       "      <td>7.23740</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>15-Met_17_A</th>\n",
       "      <td>15-Met_17</td>\n",
       "      <td>DORA</td>\n",
       "      <td>CHEMBL3542244</td>\n",
       "      <td>44133419.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>[C@H]1([NH2+]CCc2c1cc(c(c2)OC)OC)CCc1ccc(cc1)C...</td>\n",
       "      <td>COc1cc2CCN[C@@H](CCc3ccc(cc3)C(F)(F)F)c2cc1OC</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>-7.486</td>\n",
       "      <td>-7.220</td>\n",
       "      <td>-6.68959</td>\n",
       "      <td>-7.97135</td>\n",
       "      <td>-7.47204</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>15-Met_17_B</th>\n",
       "      <td>15-Met_17</td>\n",
       "      <td>DORA</td>\n",
       "      <td>CHEMBL3542244</td>\n",
       "      <td>44133419.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>[C@H]1(NCCc2c1cc(c(c2)OC)OC)CCc1ccc(cc1)C(F)(F)F</td>\n",
       "      <td>COc1cc2CCN[C@@H](CCc3ccc(cc3)C(F)(F)F)c2cc1OC</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>-5.528</td>\n",
       "      <td>-4.997</td>\n",
       "      <td>-6.63235</td>\n",
       "      <td>-7.81147</td>\n",
       "      <td>-7.58161</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>15-Met_18</th>\n",
       "      <td>15-Met_18</td>\n",
       "      <td>DORA</td>\n",
       "      <td>CHEMBL3542266</td>\n",
       "      <td>118753420.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>c1([n+](ccc2c1cc(c(c2)O)OC)[C@@H](C(=O)NC)c1cc...</td>\n",
       "      <td>CNC(=O)[C@@H](c1ccccc1)[n+]2ccc3cc(O)c(OC)cc3c...</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>-9.688</td>\n",
       "      <td>-9.356</td>\n",
       "      <td>-8.31758</td>\n",
       "      <td>-7.42623</td>\n",
       "      <td>-4.71531</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>15-Met_19_A</th>\n",
       "      <td>15-Met_19</td>\n",
       "      <td>DORA</td>\n",
       "      <td>CHEMBL3542339</td>\n",
       "      <td>102128904.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>[C@H]1([N@H+](CCc2c1cc(c(c2)OC)O)[C@@H](C(=O)N...</td>\n",
       "      <td>CNC(=O)[C@H](N1CCc2cc(OC)c(O)cc2[C@@H]1CCc3ccc...</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>13.00</td>\n",
       "      <td>8.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>1.11</td>\n",
       "      <td>0.90</td>\n",
       "      <td>-5.953</td>\n",
       "      <td>-6.191</td>\n",
       "      <td>-5.65367</td>\n",
       "      <td>-6.52172</td>\n",
       "      <td>-6.25620</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>15-Met_19_B</th>\n",
       "      <td>15-Met_19</td>\n",
       "      <td>DORA</td>\n",
       "      <td>CHEMBL3542339</td>\n",
       "      <td>102128904.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>[C@H]1([N@@H+](CCc2c1cc(c(c2)OC)O)[C@@H](C(=O)...</td>\n",
       "      <td>CNC(=O)[C@H](N1CCc2cc(OC)c(O)cc2[C@@H]1CCc3ccc...</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>13.00</td>\n",
       "      <td>8.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>1.11</td>\n",
       "      <td>0.90</td>\n",
       "      <td>-6.512</td>\n",
       "      <td>-6.961</td>\n",
       "      <td>-8.70449</td>\n",
       "      <td>-5.61241</td>\n",
       "      <td>-1.64362</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>15-Met_19_C</th>\n",
       "      <td>15-Met_19</td>\n",
       "      <td>DORA</td>\n",
       "      <td>CHEMBL3542339</td>\n",
       "      <td>102128904.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>[C@H]1(N(CCc2c1cc(c(c2)OC)O)[C@@H](C(=O)NC)c1c...</td>\n",
       "      <td>CNC(=O)[C@H](N1CCc2cc(OC)c(O)cc2[C@@H]1CCc3ccc...</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>13.00</td>\n",
       "      <td>8.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>1.11</td>\n",
       "      <td>0.90</td>\n",
       "      <td>-6.898</td>\n",
       "      <td>-6.520</td>\n",
       "      <td>-8.12674</td>\n",
       "      <td>-9.37989</td>\n",
       "      <td>-8.44591</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>15-Met_19_D</th>\n",
       "      <td>15-Met_19</td>\n",
       "      <td>DORA</td>\n",
       "      <td>CHEMBL3542339</td>\n",
       "      <td>102128904.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>[C@H]1([N@H+](CCc2c1cc(c(c2)OC)[O-])[C@@H](C(=...</td>\n",
       "      <td>CNC(=O)[C@H](N1CCc2cc(OC)c(O)cc2[C@@H]1CCc3ccc...</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>13.00</td>\n",
       "      <td>8.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>1.11</td>\n",
       "      <td>0.90</td>\n",
       "      <td>-3.996</td>\n",
       "      <td>-4.048</td>\n",
       "      <td>-8.15398</td>\n",
       "      <td>-7.53254</td>\n",
       "      <td>-6.83684</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>15-Met_19_E</th>\n",
       "      <td>15-Met_19</td>\n",
       "      <td>DORA</td>\n",
       "      <td>CHEMBL3542339</td>\n",
       "      <td>102128904.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>[C@H]1([N@@H+](CCc2c1cc(c(c2)OC)[O-])[C@@H](C(...</td>\n",
       "      <td>CNC(=O)[C@H](N1CCc2cc(OC)c(O)cc2[C@@H]1CCc3ccc...</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>13.00</td>\n",
       "      <td>8.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>1.11</td>\n",
       "      <td>0.90</td>\n",
       "      <td>-3.935</td>\n",
       "      <td>-4.046</td>\n",
       "      <td>-5.47154</td>\n",
       "      <td>-5.78237</td>\n",
       "      <td>-1.86937</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>2-SORA_52</th>\n",
       "      <td>2-SORA_52</td>\n",
       "      <td>2-SORA</td>\n",
       "      <td>CHEMBL3622324</td>\n",
       "      <td>122191740.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>c1nc(nc(c1Cl)N1CC[C@H](N(CC1)C(=O)c1ccccc1n1nc...</td>\n",
       "      <td>C[C@@H]1CCN(CCN1C(=O)c2ccccc2n3nccn3)c4nc(C)nc...</td>\n",
       "      <td>10000.0</td>\n",
       "      <td>48.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>4.00</td>\n",
       "      <td>1.68</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>-6.812</td>\n",
       "      <td>-5.804</td>\n",
       "      <td>-5.52142</td>\n",
       "      <td>-7.95085</td>\n",
       "      <td>-2.66622</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>2-SORA_53_A</th>\n",
       "      <td>2-SORA_53</td>\n",
       "      <td>2-SORA</td>\n",
       "      <td>CHEMBL3394842</td>\n",
       "      <td>46212134.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>c1cc(c(cc1)C(=O)N1C[C@@H](CC[C@H]1C)Oc1ccnc2c1...</td>\n",
       "      <td>C[C@@H]1CC[C@H](CN1C(=O)c2ccccc2n3nccn3)Oc4ccn...</td>\n",
       "      <td>3910.0</td>\n",
       "      <td>18.0</td>\n",
       "      <td>965.00</td>\n",
       "      <td>0.6</td>\n",
       "      <td>3.59</td>\n",
       "      <td>1.26</td>\n",
       "      <td>2.98</td>\n",
       "      <td>-0.22</td>\n",
       "      <td>-7.198</td>\n",
       "      <td>-5.579</td>\n",
       "      <td>-8.09544</td>\n",
       "      <td>-10.97059</td>\n",
       "      <td>-8.15435</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>2-SORA_53_B</th>\n",
       "      <td>2-SORA_53</td>\n",
       "      <td>2-SORA</td>\n",
       "      <td>CHEMBL3394841</td>\n",
       "      <td>46212185.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>c1cc(c(cc1)C(=O)N1C[C@@H](CC[C@H]1C)Oc1cc[nH+]...</td>\n",
       "      <td>CC1CCC(CN1C(=O)c2ccccc2n3nccn3)Oc4ccnc5c(F)cccc45</td>\n",
       "      <td>3910.0</td>\n",
       "      <td>18.0</td>\n",
       "      <td>965.00</td>\n",
       "      <td>0.6</td>\n",
       "      <td>3.59</td>\n",
       "      <td>1.26</td>\n",
       "      <td>2.98</td>\n",
       "      <td>-0.22</td>\n",
       "      <td>-5.783</td>\n",
       "      <td>-7.150</td>\n",
       "      <td>-9.40963</td>\n",
       "      <td>-8.61886</td>\n",
       "      <td>-7.63553</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>2-SORA_55_A</th>\n",
       "      <td>2-SORA_55</td>\n",
       "      <td>2-SORA</td>\n",
       "      <td>CHEMBL3394832</td>\n",
       "      <td>46211956.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>c1cc(c(cc1)C(=O)N1C[C@@H](CC[C@H]1C)Oc1cc[nH+]...</td>\n",
       "      <td>CC1CCC(CN1C(=O)c2ccccc2n3nccn3)Oc4ccnc5ccccc45</td>\n",
       "      <td>10000.0</td>\n",
       "      <td>47.0</td>\n",
       "      <td>2700.00</td>\n",
       "      <td>6.8</td>\n",
       "      <td>4.00</td>\n",
       "      <td>1.67</td>\n",
       "      <td>3.43</td>\n",
       "      <td>0.83</td>\n",
       "      <td>-6.321</td>\n",
       "      <td>-8.508</td>\n",
       "      <td>-9.45251</td>\n",
       "      <td>-7.58394</td>\n",
       "      <td>-7.30316</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>2-SORA_55_B</th>\n",
       "      <td>2-SORA_55</td>\n",
       "      <td>2-SORA</td>\n",
       "      <td>CHEMBL3394832</td>\n",
       "      <td>46211957.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>c1cc(c(cc1)C(=O)N1C[C@@H](CC[C@H]1C)Oc1ccnc2c1...</td>\n",
       "      <td>CC1CCC(CN1C(=O)c2ccccc2n3nccn3)Oc4ccnc5ccccc45</td>\n",
       "      <td>10000.0</td>\n",
       "      <td>47.0</td>\n",
       "      <td>2700.00</td>\n",
       "      <td>6.8</td>\n",
       "      <td>4.00</td>\n",
       "      <td>1.67</td>\n",
       "      <td>3.43</td>\n",
       "      <td>0.83</td>\n",
       "      <td>-4.828</td>\n",
       "      <td>-4.190</td>\n",
       "      <td>-8.86265</td>\n",
       "      <td>-10.42161</td>\n",
       "      <td>-8.54794</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>2-SORA_57_A</th>\n",
       "      <td>2-SORA_57</td>\n",
       "      <td>INACTIVE</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>c1cc(c(cc1)C(=O)N1C[C@@H](CC[C@H]1C)Oc1cc[nH+]...</td>\n",
       "      <td>NaN</td>\n",
       "      <td>30000.0</td>\n",
       "      <td>390.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>4.48</td>\n",
       "      <td>2.59</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>-3.471</td>\n",
       "      <td>-6.631</td>\n",
       "      <td>-8.22103</td>\n",
       "      <td>-9.40984</td>\n",
       "      <td>-8.74879</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>...</th>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>DORA_15_C</th>\n",
       "      <td>DORA_15</td>\n",
       "      <td>DORA</td>\n",
       "      <td>CHEMBL455136</td>\n",
       "      <td>23727689.0</td>\n",
       "      <td>Almorexant</td>\n",
       "      <td>c12c([C@@H](N(CC1)[C@@H](C(=O)NC)c1ccccc1)CCc1...</td>\n",
       "      <td>CNC(=O)[C@H](N1CCc2cc(OC)c(OC)cc2[C@@H]1CCc3cc...</td>\n",
       "      <td>13.0</td>\n",
       "      <td>8.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>1.11</td>\n",
       "      <td>0.90</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>-7.101</td>\n",
       "      <td>-6.233</td>\n",
       "      <td>-8.14738</td>\n",
       "      <td>-7.67377</td>\n",
       "      <td>-9.73271</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>DORA_20</th>\n",
       "      <td>DORA_20</td>\n",
       "      <td>DORA</td>\n",
       "      <td>CHEMBL3667549</td>\n",
       "      <td>1301005.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>[C@H]1(CCCN1S(=O)(=O)c1ccc(s1)Br)C(=O)Nc1cccc(...</td>\n",
       "      <td>CSc1cccc(NC(=O)[C@@H]2CCCN2S(=O)(=O)c3ccc(Br)s...</td>\n",
       "      <td>21.0</td>\n",
       "      <td>10.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>1.32</td>\n",
       "      <td>1.00</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>-6.566</td>\n",
       "      <td>-6.669</td>\n",
       "      <td>-6.05306</td>\n",
       "      <td>-6.17666</td>\n",
       "      <td>-4.88713</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>DORA_21</th>\n",
       "      <td>DORA_21</td>\n",
       "      <td>DORA</td>\n",
       "      <td>CHEMBL3667554</td>\n",
       "      <td>26719840.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>[C@H]1(CCCN1S(=O)(=O)c1ccc(cc1)OC)C(=O)Nc1cccc...</td>\n",
       "      <td>COc1ccc(cc1)S(=O)(=O)N2CCC[C@H]2C(=O)Nc3cccc(S...</td>\n",
       "      <td>31.0</td>\n",
       "      <td>7.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>1.49</td>\n",
       "      <td>0.85</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>-6.381</td>\n",
       "      <td>-4.969</td>\n",
       "      <td>-5.17229</td>\n",
       "      <td>-7.34102</td>\n",
       "      <td>-5.12024</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>DORA_22</th>\n",
       "      <td>DORA_22</td>\n",
       "      <td>DORA</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>[C@H]1(CCCN1S(=O)(=O)c1ccc(cc1)C)C(=O)Nc1cc(cc...</td>\n",
       "      <td>NaN</td>\n",
       "      <td>60.0</td>\n",
       "      <td>11.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>1.78</td>\n",
       "      <td>1.04</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>-7.516</td>\n",
       "      <td>-6.241</td>\n",
       "      <td>-5.81926</td>\n",
       "      <td>-8.13979</td>\n",
       "      <td>-5.85416</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>DORA_24_A</th>\n",
       "      <td>DORA_24</td>\n",
       "      <td>DORA</td>\n",
       "      <td>CHEMBL1830956</td>\n",
       "      <td>56670285.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>C1CN([C@@H](CC1)CCOc1cc(c(cc1)Cl)Cl)C(=O)c1ccc...</td>\n",
       "      <td>COc1cccc(c1)C(=O)N2CCCCC2CCOc3ccc(Cl)c(Cl)c3</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>6.90</td>\n",
       "      <td>6.3</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>0.84</td>\n",
       "      <td>0.80</td>\n",
       "      <td>-7.958</td>\n",
       "      <td>-6.609</td>\n",
       "      <td>-5.44145</td>\n",
       "      <td>-7.46592</td>\n",
       "      <td>-7.27801</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>DORA_24_B</th>\n",
       "      <td>DORA_24</td>\n",
       "      <td>DORA</td>\n",
       "      <td>CHEMBL1830956</td>\n",
       "      <td>56670285.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>C1CN([C@H](CC1)CCOc1cc(c(cc1)Cl)Cl)C(=O)c1cccc...</td>\n",
       "      <td>COc1cccc(c1)C(=O)N2CCCCC2CCOc3ccc(Cl)c(Cl)c3</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>6.90</td>\n",
       "      <td>6.3</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>0.84</td>\n",
       "      <td>0.80</td>\n",
       "      <td>-7.505</td>\n",
       "      <td>-6.948</td>\n",
       "      <td>-4.50705</td>\n",
       "      <td>-6.40005</td>\n",
       "      <td>-7.31793</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>DORA_25_A</th>\n",
       "      <td>DORA_25</td>\n",
       "      <td>DORA</td>\n",
       "      <td>CHEMBL1830959</td>\n",
       "      <td>10201185.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>C1CN([C@@H](CC1)CCOc1ccc(cc1)F)C(=O)c1ccccc1c1...</td>\n",
       "      <td>Fc1ccc(OCCC2CCCCN2C(=O)c3ccccc3c4ccccc4)cc1</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>8.30</td>\n",
       "      <td>7.7</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>0.92</td>\n",
       "      <td>0.89</td>\n",
       "      <td>-8.333</td>\n",
       "      <td>-6.755</td>\n",
       "      <td>-7.28706</td>\n",
       "      <td>-8.32938</td>\n",
       "      <td>-7.44088</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>DORA_25_B</th>\n",
       "      <td>DORA_25</td>\n",
       "      <td>DORA</td>\n",
       "      <td>CHEMBL1830959</td>\n",
       "      <td>10201185.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>C1CN([C@H](CC1)CCOc1ccc(cc1)F)C(=O)c1ccccc1c1c...</td>\n",
       "      <td>Fc1ccc(OCCC2CCCCN2C(=O)c3ccccc3c4ccccc4)cc1</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>8.30</td>\n",
       "      <td>7.7</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>0.92</td>\n",
       "      <td>0.89</td>\n",
       "      <td>-8.173</td>\n",
       "      <td>-7.326</td>\n",
       "      <td>-7.81382</td>\n",
       "      <td>-8.14072</td>\n",
       "      <td>-8.63058</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>DORA_26</th>\n",
       "      <td>DORA_26</td>\n",
       "      <td>DORA</td>\n",
       "      <td>CHEMBL1830963</td>\n",
       "      <td>56683775.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>C1CN([C@@H](CC1)CNC(=O)c1ccc(cc1)F)C(=O)c1cccc...</td>\n",
       "      <td>Fc1ccc(cc1)C(=O)NC[C@@H]2CCCCN2C(=O)c3ccccc3c4...</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>9.90</td>\n",
       "      <td>9.6</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>1.00</td>\n",
       "      <td>0.98</td>\n",
       "      <td>-8.645</td>\n",
       "      <td>-7.423</td>\n",
       "      <td>-10.50425</td>\n",
       "      <td>-8.84235</td>\n",
       "      <td>-8.61829</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>DORA_28</th>\n",
       "      <td>DORA_28</td>\n",
       "      <td>DORA</td>\n",
       "      <td>CHEMBL1272307</td>\n",
       "      <td>25195495.0</td>\n",
       "      <td>SB-649868|GSK649868</td>\n",
       "      <td>C1CN([C@@H](CC1)CNC(=O)c1c2c(ccc1)occ2)C(=O)c1...</td>\n",
       "      <td>Cc1nc(C(=O)N2CCCC[C@H]2CNC(=O)c3cccc4occc34)c(...</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>9.40</td>\n",
       "      <td>9.5</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>0.97</td>\n",
       "      <td>0.98</td>\n",
       "      <td>-8.967</td>\n",
       "      <td>-5.340</td>\n",
       "      <td>-8.35753</td>\n",
       "      <td>-7.76864</td>\n",
       "      <td>-9.65739</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>DORA_33</th>\n",
       "      <td>DORA_33</td>\n",
       "      <td>DORA</td>\n",
       "      <td>CHEMBL3597953</td>\n",
       "      <td>122184039.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>C1CN([C@@H](CC1)CCOc1ccc(cc1)F)C(=O)c1nc(sc1c1...</td>\n",
       "      <td>Cc1nc(C(=O)N2CCCC[C@H]2CCOc3ccc(F)cc3)c(s1)c4c...</td>\n",
       "      <td>12.0</td>\n",
       "      <td>14.0</td>\n",
       "      <td>0.06</td>\n",
       "      <td>1.0</td>\n",
       "      <td>1.08</td>\n",
       "      <td>1.15</td>\n",
       "      <td>-1.22</td>\n",
       "      <td>0.00</td>\n",
       "      <td>-7.907</td>\n",
       "      <td>-5.788</td>\n",
       "      <td>-6.80323</td>\n",
       "      <td>-7.98560</td>\n",
       "      <td>-7.96389</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>DORA_34</th>\n",
       "      <td>DORA_34</td>\n",
       "      <td>DORA</td>\n",
       "      <td>CHEMBL3770745</td>\n",
       "      <td>25204740.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>CCN(CCN(C)c1oc2c(n1)cccc2)C(=O)c1cc(ccc1n1nccn1)C</td>\n",
       "      <td>CCN(CCN(C)c1oc2ccccc2n1)C(=O)c3cc(C)ccc3n4nccn4</td>\n",
       "      <td>13.0</td>\n",
       "      <td>18.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>1.11</td>\n",
       "      <td>1.26</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>-7.449</td>\n",
       "      <td>-7.127</td>\n",
       "      <td>-8.16746</td>\n",
       "      <td>-7.30500</td>\n",
       "      <td>-8.16421</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>DORA_35</th>\n",
       "      <td>DORA_35</td>\n",
       "      <td>2-SORA</td>\n",
       "      <td>CHEMBL3586412</td>\n",
       "      <td>2796191.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>c1cc(cc2c1nc(s2)N1CCCN(CC1)C(=O)c1c(cccc1OC)OC)Cl</td>\n",
       "      <td>COc1cccc(OC)c1C(=O)N2CCCN(CC2)c3nc4ccc(Cl)cc4s3</td>\n",
       "      <td>630.0</td>\n",
       "      <td>98.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>2.80</td>\n",
       "      <td>1.99</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>-7.204</td>\n",
       "      <td>-5.046</td>\n",
       "      <td>-6.74117</td>\n",
       "      <td>-8.22324</td>\n",
       "      <td>-7.99500</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>DORA_36</th>\n",
       "      <td>DORA_36</td>\n",
       "      <td>DORA</td>\n",
       "      <td>CHEMBL469146</td>\n",
       "      <td>24882716.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>c1ccc2c(c1)cnc(n2)N1CCCN(CC1)C(=O)c1cc(ccc1n1n...</td>\n",
       "      <td>Cc1ccc(c(c1)C(=O)N2CCCN(CC2)c3ncc4ccccc4n3)n5n...</td>\n",
       "      <td>29.0</td>\n",
       "      <td>27.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>1.46</td>\n",
       "      <td>1.43</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>-7.435</td>\n",
       "      <td>-8.218</td>\n",
       "      <td>-11.68772</td>\n",
       "      <td>-11.87754</td>\n",
       "      <td>-9.24092</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>DORA_37_A</th>\n",
       "      <td>DORA_37</td>\n",
       "      <td>DORA</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>c1(ccc2c(c1)cnc(n2)N1CC[C@H]2N([C@H](C1)CC2)C(...</td>\n",
       "      <td>NaN</td>\n",
       "      <td>98.0</td>\n",
       "      <td>136.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>1.99</td>\n",
       "      <td>2.13</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>-7.957</td>\n",
       "      <td>-8.670</td>\n",
       "      <td>-12.53133</td>\n",
       "      <td>-13.21041</td>\n",
       "      <td>-8.10018</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>DORA_37_B</th>\n",
       "      <td>DORA_37</td>\n",
       "      <td>DORA</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>c1(ccc2c(c1)cnc(n2)N1CC[C@@H]2N([C@H](C1)CC2)C...</td>\n",
       "      <td>NaN</td>\n",
       "      <td>98.0</td>\n",
       "      <td>136.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>1.99</td>\n",
       "      <td>2.13</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>-6.590</td>\n",
       "      <td>-5.700</td>\n",
       "      <td>-8.28947</td>\n",
       "      <td>-3.22267</td>\n",
       "      <td>-9.18020</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>DORA_37_C</th>\n",
       "      <td>DORA_37</td>\n",
       "      <td>DORA</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>c1(ccc2c(c1)cnc(n2)N1CC[C@H]2N([C@@H](C1)CC2)C...</td>\n",
       "      <td>NaN</td>\n",
       "      <td>98.0</td>\n",
       "      <td>136.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>1.99</td>\n",
       "      <td>2.13</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>-8.000</td>\n",
       "      <td>-5.142</td>\n",
       "      <td>-8.21082</td>\n",
       "      <td>-13.36213</td>\n",
       "      <td>-9.82194</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>DORA_37_D</th>\n",
       "      <td>DORA_37</td>\n",
       "      <td>DORA</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>c1(ccc2c(c1)cnc(n2)N1CC[C@H]2N([C@@H](C1)CC2)C...</td>\n",
       "      <td>NaN</td>\n",
       "      <td>98.0</td>\n",
       "      <td>136.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>1.99</td>\n",
       "      <td>2.13</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>-8.000</td>\n",
       "      <td>-5.142</td>\n",
       "      <td>-8.21082</td>\n",
       "      <td>-13.36213</td>\n",
       "      <td>-10.60341</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>DORA_38</th>\n",
       "      <td>DORA_38</td>\n",
       "      <td>DORA</td>\n",
       "      <td>CHEMBL1083358</td>\n",
       "      <td>24808514.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>c1(ccc2c(c1)cnc(n2)N1CC[C@H](N(CC1)C(=O)c1cccc...</td>\n",
       "      <td>C[C@@H]1CCN(CCN1C(=O)c2ccccc2n3nccn3)c4ncc5cc(...</td>\n",
       "      <td>27.0</td>\n",
       "      <td>27.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>1.43</td>\n",
       "      <td>1.43</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>-7.507</td>\n",
       "      <td>-7.358</td>\n",
       "      <td>-8.04994</td>\n",
       "      <td>-7.78946</td>\n",
       "      <td>-10.03864</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>DORA_39</th>\n",
       "      <td>DORA_39</td>\n",
       "      <td>DORA</td>\n",
       "      <td>CHEMBL1083659</td>\n",
       "      <td>24965990.0</td>\n",
       "      <td>SUVOREXANT|MK-4305</td>\n",
       "      <td>c1(ccc2c(c1)nc(o2)N1CC[C@H](N(CC1)C(=O)c1cc(cc...</td>\n",
       "      <td>C[C@@H]1CCN(CCN1C(=O)c2cc(C)ccc2n3nccn3)c4oc5c...</td>\n",
       "      <td>50.0</td>\n",
       "      <td>56.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>1.70</td>\n",
       "      <td>1.75</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>-7.902</td>\n",
       "      <td>-7.101</td>\n",
       "      <td>-10.71861</td>\n",
       "      <td>-8.39244</td>\n",
       "      <td>-7.87338</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>DORA_56</th>\n",
       "      <td>DORA_56</td>\n",
       "      <td>DORA</td>\n",
       "      <td>CHEMBL3394829</td>\n",
       "      <td>45259003.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>c1cc(c(cc1)C(=O)N1C[C@@H](CC[C@H]1C)Oc1nccc2c1...</td>\n",
       "      <td>C[C@@H]1CC[C@H](CN1C(=O)c2ccccc2n3nccn3)Oc4ncc...</td>\n",
       "      <td>33.0</td>\n",
       "      <td>25.0</td>\n",
       "      <td>11.00</td>\n",
       "      <td>0.3</td>\n",
       "      <td>1.52</td>\n",
       "      <td>1.40</td>\n",
       "      <td>1.04</td>\n",
       "      <td>-0.52</td>\n",
       "      <td>-7.139</td>\n",
       "      <td>-7.750</td>\n",
       "      <td>-10.04877</td>\n",
       "      <td>-10.48244</td>\n",
       "      <td>-7.37489</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>DORA_70</th>\n",
       "      <td>DORA_70</td>\n",
       "      <td>DORA</td>\n",
       "      <td>CHEMBL3740099</td>\n",
       "      <td>72707143.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>c1c(c(c(cc1F)F)CN1c2ncccc2S(=O)(=O)N(C1=O)c1cc...</td>\n",
       "      <td>COc1cc(cnc1OC)N2C(=O)N(Cc3c(F)cc(F)cc3F)c4nccc...</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>-5.047</td>\n",
       "      <td>-5.950</td>\n",
       "      <td>-7.88827</td>\n",
       "      <td>-6.81021</td>\n",
       "      <td>-4.10812</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>DORA_71</th>\n",
       "      <td>DORA_71</td>\n",
       "      <td>DORA</td>\n",
       "      <td>CHEMBL3545367</td>\n",
       "      <td>56944144.0</td>\n",
       "      <td>E2006|LEMBOREXANT</td>\n",
       "      <td>n1cc(c(nc1C)C)OC[C@]1([C@H](C1)C(=O)Nc1ccc(cn1...</td>\n",
       "      <td>Cc1ncc(OC[C@]2(C[C@H]2C(=O)Nc3ccc(F)cn3)c4cccc...</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>5.70</td>\n",
       "      <td>3.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>0.76</td>\n",
       "      <td>0.48</td>\n",
       "      <td>-7.058</td>\n",
       "      <td>-5.905</td>\n",
       "      <td>-7.39120</td>\n",
       "      <td>-6.98702</td>\n",
       "      <td>-9.25515</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>DORA_7_A</th>\n",
       "      <td>DORA_7</td>\n",
       "      <td>DORA</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>c1ccc(NC(=O)N([C@@H]2c3nc4cccc(c4c(=O)n3CC2)C(...</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>-8.952</td>\n",
       "      <td>-7.105</td>\n",
       "      <td>-10.73155</td>\n",
       "      <td>-10.21900</td>\n",
       "      <td>-10.34625</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>DORA_7_B</th>\n",
       "      <td>DORA_7</td>\n",
       "      <td>DORA</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>c1ccc(NC(=O)N([C@H]2c3nc4cccc(c4c(=O)n3CC2)C(F...</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>-8.192</td>\n",
       "      <td>-7.592</td>\n",
       "      <td>-9.87138</td>\n",
       "      <td>-9.55432</td>\n",
       "      <td>-10.96098</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>DORA_8_A</th>\n",
       "      <td>DORA_8</td>\n",
       "      <td>DORA</td>\n",
       "      <td>CHEMBL429848</td>\n",
       "      <td>11960895.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>c1cc(ccc1)c1c(NC(=O)[C@H]2N(CCC2)C(=O)CSc2nc3c...</td>\n",
       "      <td>Cn1c(SCC(=O)N2CCC[C@H]2C(=O)Nc3ccccc3c4ccccc4)...</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>3.00</td>\n",
       "      <td>0.2</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>0.48</td>\n",
       "      <td>-0.70</td>\n",
       "      <td>-9.063</td>\n",
       "      <td>-7.027</td>\n",
       "      <td>-8.81549</td>\n",
       "      <td>-6.91556</td>\n",
       "      <td>-1.35174</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>DORA_8_B</th>\n",
       "      <td>DORA_8</td>\n",
       "      <td>DORA</td>\n",
       "      <td>CHEMBL429848</td>\n",
       "      <td>11960895.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>c1cc(ccc1)c1c(NC(=O)[C@H]2N(CCC2)C(=O)CSc2[nH+...</td>\n",
       "      <td>Cn1c(SCC(=O)N2CCC[C@H]2C(=O)Nc3ccccc3c4ccccc4)...</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>3.00</td>\n",
       "      <td>0.2</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>0.48</td>\n",
       "      <td>-0.70</td>\n",
       "      <td>-4.888</td>\n",
       "      <td>-5.339</td>\n",
       "      <td>-3.98695</td>\n",
       "      <td>-8.34892</td>\n",
       "      <td>-8.38887</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>DORA_9</th>\n",
       "      <td>DORA_9</td>\n",
       "      <td>DORA</td>\n",
       "      <td>CHEMBL454125</td>\n",
       "      <td>16752731.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>c1c(c(cc(c1)S(=O)(=O)N(c1c(ccc(c1)N(C)C)Cl)CC(...</td>\n",
       "      <td>CCN(Cc1cc(C)n(C)n1)C(=O)CN(c2cc(ccc2Cl)N(C)C)S...</td>\n",
       "      <td>6.0</td>\n",
       "      <td>4.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>0.78</td>\n",
       "      <td>0.60</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>-6.373</td>\n",
       "      <td>-6.546</td>\n",
       "      <td>-6.03573</td>\n",
       "      <td>-5.39478</td>\n",
       "      <td>-7.20004</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>Filorexant_50</th>\n",
       "      <td>Filorexant_50</td>\n",
       "      <td>DORA</td>\n",
       "      <td>CHEMBL2107822</td>\n",
       "      <td>25128145.0</td>\n",
       "      <td>FILOREXANT</td>\n",
       "      <td>Cc1ccc(c(c1)C(=O)N1C[C@@H](CC[C@H]1C)COc1ncc(c...</td>\n",
       "      <td>C[C@@H]1CC[C@@H](COc2ccc(F)cn2)CN1C(=O)c3cc(C)...</td>\n",
       "      <td>11.0</td>\n",
       "      <td>11.0</td>\n",
       "      <td>2.20</td>\n",
       "      <td>0.3</td>\n",
       "      <td>1.04</td>\n",
       "      <td>1.04</td>\n",
       "      <td>NaN</td>\n",
       "      <td>-0.52</td>\n",
       "      <td>-7.637</td>\n",
       "      <td>-6.215</td>\n",
       "      <td>-8.15446</td>\n",
       "      <td>-9.41448</td>\n",
       "      <td>-8.51511</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>ORA-74</th>\n",
       "      <td>ORA-74</td>\n",
       "      <td>DORA</td>\n",
       "      <td>CHEMBL3398482</td>\n",
       "      <td>57389637.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>c1c(c(ccc1)C(=O)N(CCn1nc(cc1)c1ncc(cc1)F)CC)n1...</td>\n",
       "      <td>CCN(CCn1ccc(n1)c2ccc(F)cn2)C(=O)c3ccccc3n4nccn4</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>-8.249</td>\n",
       "      <td>-6.722</td>\n",
       "      <td>-6.24480</td>\n",
       "      <td>-7.22251</td>\n",
       "      <td>-7.45116</td>\n",
       "    </tr>\n",
       "  </tbody>\n",
       "</table>\n",
       "<p>133 rows × 20 columns</p>\n",
       "</div>"
      ],
      "text/plain": [
       "                                        NAME  LIG_TYPE       CHEMBLID  \\\n",
       "1-SORA-Nalfurafine-71  1-SORA-Nalfurafine-71    1-SORA            NaN   \n",
       "1-SORA_1                            1-SORA_1    1-SORA   CHEMBL291536   \n",
       "1-SORA_10_A                        1-SORA_10    1-SORA   CHEMBL490489   \n",
       "1-SORA_10_B                        1-SORA_10    1-SORA   CHEMBL490489   \n",
       "1-SORA_10_C                        1-SORA_10    1-SORA   CHEMBL490489   \n",
       "1-SORA_10_D                        1-SORA_10    1-SORA   CHEMBL490489   \n",
       "1-SORA_10_E                        1-SORA_10    1-SORA   CHEMBL490489   \n",
       "1-SORA_10_F                        1-SORA_10    1-SORA   CHEMBL490489   \n",
       "1-SORA_2_A                          1-SORA_2    1-SORA  CHEMBL1334465   \n",
       "1-SORA_2_B                          1-SORA_2    1-SORA  CHEMBL1334465   \n",
       "1-SORA_3                            1-SORA_3    1-SORA  CHEMBL2110363   \n",
       "1-SORA_51_A                        1-SORA_51    1-SORA  CHEMBL2413367   \n",
       "1-SORA_51_B                        1-SORA_51    1-SORA  CHEMBL2413367   \n",
       "1-SORA_51_C                        1-SORA_51    1-SORA  CHEMBL2413367   \n",
       "1-SORA_54                          1-SORA_54    1-SORA  CHEMBL3394848   \n",
       "15-Met_16                          15-Met_16      DORA  CHEMBL3542208   \n",
       "15-Met_17_A                        15-Met_17      DORA  CHEMBL3542244   \n",
       "15-Met_17_B                        15-Met_17      DORA  CHEMBL3542244   \n",
       "15-Met_18                          15-Met_18      DORA  CHEMBL3542266   \n",
       "15-Met_19_A                        15-Met_19      DORA  CHEMBL3542339   \n",
       "15-Met_19_B                        15-Met_19      DORA  CHEMBL3542339   \n",
       "15-Met_19_C                        15-Met_19      DORA  CHEMBL3542339   \n",
       "15-Met_19_D                        15-Met_19      DORA  CHEMBL3542339   \n",
       "15-Met_19_E                        15-Met_19      DORA  CHEMBL3542339   \n",
       "2-SORA_52                          2-SORA_52    2-SORA  CHEMBL3622324   \n",
       "2-SORA_53_A                        2-SORA_53    2-SORA  CHEMBL3394842   \n",
       "2-SORA_53_B                        2-SORA_53    2-SORA  CHEMBL3394841   \n",
       "2-SORA_55_A                        2-SORA_55    2-SORA  CHEMBL3394832   \n",
       "2-SORA_55_B                        2-SORA_55    2-SORA  CHEMBL3394832   \n",
       "2-SORA_57_A                        2-SORA_57  INACTIVE            NaN   \n",
       "...                                      ...       ...            ...   \n",
       "DORA_15_C                            DORA_15      DORA   CHEMBL455136   \n",
       "DORA_20                              DORA_20      DORA  CHEMBL3667549   \n",
       "DORA_21                              DORA_21      DORA  CHEMBL3667554   \n",
       "DORA_22                              DORA_22      DORA            NaN   \n",
       "DORA_24_A                            DORA_24      DORA  CHEMBL1830956   \n",
       "DORA_24_B                            DORA_24      DORA  CHEMBL1830956   \n",
       "DORA_25_A                            DORA_25      DORA  CHEMBL1830959   \n",
       "DORA_25_B                            DORA_25      DORA  CHEMBL1830959   \n",
       "DORA_26                              DORA_26      DORA  CHEMBL1830963   \n",
       "DORA_28                              DORA_28      DORA  CHEMBL1272307   \n",
       "DORA_33                              DORA_33      DORA  CHEMBL3597953   \n",
       "DORA_34                              DORA_34      DORA  CHEMBL3770745   \n",
       "DORA_35                              DORA_35    2-SORA  CHEMBL3586412   \n",
       "DORA_36                              DORA_36      DORA   CHEMBL469146   \n",
       "DORA_37_A                            DORA_37      DORA            NaN   \n",
       "DORA_37_B                            DORA_37      DORA            NaN   \n",
       "DORA_37_C                            DORA_37      DORA            NaN   \n",
       "DORA_37_D                            DORA_37      DORA            NaN   \n",
       "DORA_38                              DORA_38      DORA  CHEMBL1083358   \n",
       "DORA_39                              DORA_39      DORA  CHEMBL1083659   \n",
       "DORA_56                              DORA_56      DORA  CHEMBL3394829   \n",
       "DORA_70                              DORA_70      DORA  CHEMBL3740099   \n",
       "DORA_71                              DORA_71      DORA  CHEMBL3545367   \n",
       "DORA_7_A                              DORA_7      DORA            NaN   \n",
       "DORA_7_B                              DORA_7      DORA            NaN   \n",
       "DORA_8_A                              DORA_8      DORA   CHEMBL429848   \n",
       "DORA_8_B                              DORA_8      DORA   CHEMBL429848   \n",
       "DORA_9                                DORA_9      DORA   CHEMBL454125   \n",
       "Filorexant_50                  Filorexant_50      DORA  CHEMBL2107822   \n",
       "ORA-74                                ORA-74      DORA  CHEMBL3398482   \n",
       "\n",
       "                       PUBCHEM_CID               SYNONYMS  \\\n",
       "1-SORA-Nalfurafine-71          NaN                    NaN   \n",
       "1-SORA_1                 6604926.0  SB-334867-A|SB-334867   \n",
       "1-SORA_10_A             10278102.0                    NaN   \n",
       "1-SORA_10_B             10278102.0                    NaN   \n",
       "1-SORA_10_C             10278102.0                    NaN   \n",
       "1-SORA_10_D             10278102.0                    NaN   \n",
       "1-SORA_10_E             10278102.0                    NaN   \n",
       "1-SORA_10_F             10278102.0                    NaN   \n",
       "1-SORA_2_A               4331799.0              SB-408124   \n",
       "1-SORA_2_B               4331799.0              SB-408124   \n",
       "1-SORA_3                10204153.0              SB-674042   \n",
       "1-SORA_51_A             54765113.0                    NaN   \n",
       "1-SORA_51_B             54765113.0                    NaN   \n",
       "1-SORA_51_C             54765113.0                    NaN   \n",
       "1-SORA_54               77107594.0                    NaN   \n",
       "15-Met_16              102128903.0                    NaN   \n",
       "15-Met_17_A             44133419.0                    NaN   \n",
       "15-Met_17_B             44133419.0                    NaN   \n",
       "15-Met_18              118753420.0                    NaN   \n",
       "15-Met_19_A            102128904.0                    NaN   \n",
       "15-Met_19_B            102128904.0                    NaN   \n",
       "15-Met_19_C            102128904.0                    NaN   \n",
       "15-Met_19_D            102128904.0                    NaN   \n",
       "15-Met_19_E            102128904.0                    NaN   \n",
       "2-SORA_52              122191740.0                    NaN   \n",
       "2-SORA_53_A             46212134.0                    NaN   \n",
       "2-SORA_53_B             46212185.0                    NaN   \n",
       "2-SORA_55_A             46211956.0                    NaN   \n",
       "2-SORA_55_B             46211957.0                    NaN   \n",
       "2-SORA_57_A                    NaN                    NaN   \n",
       "...                            ...                    ...   \n",
       "DORA_15_C               23727689.0             Almorexant   \n",
       "DORA_20                  1301005.0                    NaN   \n",
       "DORA_21                 26719840.0                    NaN   \n",
       "DORA_22                        NaN                    NaN   \n",
       "DORA_24_A               56670285.0                    NaN   \n",
       "DORA_24_B               56670285.0                    NaN   \n",
       "DORA_25_A               10201185.0                    NaN   \n",
       "DORA_25_B               10201185.0                    NaN   \n",
       "DORA_26                 56683775.0                    NaN   \n",
       "DORA_28                 25195495.0    SB-649868|GSK649868   \n",
       "DORA_33                122184039.0                    NaN   \n",
       "DORA_34                 25204740.0                    NaN   \n",
       "DORA_35                  2796191.0                    NaN   \n",
       "DORA_36                 24882716.0                    NaN   \n",
       "DORA_37_A                      NaN                    NaN   \n",
       "DORA_37_B                      NaN                    NaN   \n",
       "DORA_37_C                      NaN                    NaN   \n",
       "DORA_37_D                      NaN                    NaN   \n",
       "DORA_38                 24808514.0                    NaN   \n",
       "DORA_39                 24965990.0     SUVOREXANT|MK-4305   \n",
       "DORA_56                 45259003.0                    NaN   \n",
       "DORA_70                 72707143.0                    NaN   \n",
       "DORA_71                 56944144.0      E2006|LEMBOREXANT   \n",
       "DORA_7_A                       NaN                    NaN   \n",
       "DORA_7_B                       NaN                    NaN   \n",
       "DORA_8_A                11960895.0                    NaN   \n",
       "DORA_8_B                11960895.0                    NaN   \n",
       "DORA_9                  16752731.0                    NaN   \n",
       "Filorexant_50           25128145.0             FILOREXANT   \n",
       "ORA-74                  57389637.0                    NaN   \n",
       "\n",
       "                                                          LIGPREP_SMILES  \\\n",
       "1-SORA-Nalfurafine-71  c1(ccccc1S(=O)(=O)N1[C@@H]2Cc3c4[C@@]5([C@]2(C...   \n",
       "1-SORA_1                       c12cc(ccc1nc(o2)C)NC(=O)Nc1c2c(ncc1)cccn2   \n",
       "1-SORA_10_A            c1c(c(cc2c1CCN([C@H]2Cc1cc(c(cc1)OC)OC)CC(=O)N...   \n",
       "1-SORA_10_B            c1c(c(cc2c1CCN([C@@H]2Cc1cc(c(cc1)OC)OC)CC(=O)...   \n",
       "1-SORA_10_C            c1c(c(cc2c1CC[N@H+]([C@H]2Cc1cc(c(cc1)OC)OC)CC...   \n",
       "1-SORA_10_D            c1c(c(cc2c1CC[N@H+]([C@@H]2Cc1cc(c(cc1)OC)OC)C...   \n",
       "1-SORA_10_E            c1c(c(cc2c1CC[N@@H+]([C@H]2Cc1cc(c(cc1)OC)OC)C...   \n",
       "1-SORA_10_F            c1c(c(cc2c1CC[N@@H+]([C@@H]2Cc1cc(c(cc1)OC)OC)...   \n",
       "1-SORA_2_A               c1cc(ccc1N(C)C)NC(=O)Nc1c2c(nc(c1)C)c(cc(c2)F)F   \n",
       "1-SORA_2_B             c1cc(ccc1[NH+](C)C)NC(=O)Nc1c2c(nc(c1)C)c(cc(c...   \n",
       "1-SORA_3               c1cc(ccc1)c1nnc(o1)C[C@H]1N(CCC1)C(=O)c1nc(sc1...   \n",
       "1-SORA_51_A            c1(cc2c(cc1OC)CC[N@@H+]([C@H]2Cc1cc(c(cc1)OC)O...   \n",
       "1-SORA_51_B            c1(cc2c(cc1OC)CC[N@H+]([C@H]2Cc1cc(c(cc1)OC)OC...   \n",
       "1-SORA_51_C            c1(cc2c(cc1OC)CCN([C@H]2Cc1cc(c(cc1)OC)OC)[C@@...   \n",
       "1-SORA_54              c1cc(c(cc1)C(=O)N1C[C@@H](C(CC1)(F)F)Oc1nc2c(c...   \n",
       "15-Met_16              c1([n+](ccc2c1cc(c(c2)OC)OC)[C@@H](C(=O)NC)c1c...   \n",
       "15-Met_17_A            [C@H]1([NH2+]CCc2c1cc(c(c2)OC)OC)CCc1ccc(cc1)C...   \n",
       "15-Met_17_B             [C@H]1(NCCc2c1cc(c(c2)OC)OC)CCc1ccc(cc1)C(F)(F)F   \n",
       "15-Met_18              c1([n+](ccc2c1cc(c(c2)O)OC)[C@@H](C(=O)NC)c1cc...   \n",
       "15-Met_19_A            [C@H]1([N@H+](CCc2c1cc(c(c2)OC)O)[C@@H](C(=O)N...   \n",
       "15-Met_19_B            [C@H]1([N@@H+](CCc2c1cc(c(c2)OC)O)[C@@H](C(=O)...   \n",
       "15-Met_19_C            [C@H]1(N(CCc2c1cc(c(c2)OC)O)[C@@H](C(=O)NC)c1c...   \n",
       "15-Met_19_D            [C@H]1([N@H+](CCc2c1cc(c(c2)OC)[O-])[C@@H](C(=...   \n",
       "15-Met_19_E            [C@H]1([N@@H+](CCc2c1cc(c(c2)OC)[O-])[C@@H](C(...   \n",
       "2-SORA_52              c1nc(nc(c1Cl)N1CC[C@H](N(CC1)C(=O)c1ccccc1n1nc...   \n",
       "2-SORA_53_A            c1cc(c(cc1)C(=O)N1C[C@@H](CC[C@H]1C)Oc1ccnc2c1...   \n",
       "2-SORA_53_B            c1cc(c(cc1)C(=O)N1C[C@@H](CC[C@H]1C)Oc1cc[nH+]...   \n",
       "2-SORA_55_A            c1cc(c(cc1)C(=O)N1C[C@@H](CC[C@H]1C)Oc1cc[nH+]...   \n",
       "2-SORA_55_B            c1cc(c(cc1)C(=O)N1C[C@@H](CC[C@H]1C)Oc1ccnc2c1...   \n",
       "2-SORA_57_A            c1cc(c(cc1)C(=O)N1C[C@@H](CC[C@H]1C)Oc1cc[nH+]...   \n",
       "...                                                                  ...   \n",
       "DORA_15_C              c12c([C@@H](N(CC1)[C@@H](C(=O)NC)c1ccccc1)CCc1...   \n",
       "DORA_20                [C@H]1(CCCN1S(=O)(=O)c1ccc(s1)Br)C(=O)Nc1cccc(...   \n",
       "DORA_21                [C@H]1(CCCN1S(=O)(=O)c1ccc(cc1)OC)C(=O)Nc1cccc...   \n",
       "DORA_22                [C@H]1(CCCN1S(=O)(=O)c1ccc(cc1)C)C(=O)Nc1cc(cc...   \n",
       "DORA_24_A              C1CN([C@@H](CC1)CCOc1cc(c(cc1)Cl)Cl)C(=O)c1ccc...   \n",
       "DORA_24_B              C1CN([C@H](CC1)CCOc1cc(c(cc1)Cl)Cl)C(=O)c1cccc...   \n",
       "DORA_25_A              C1CN([C@@H](CC1)CCOc1ccc(cc1)F)C(=O)c1ccccc1c1...   \n",
       "DORA_25_B              C1CN([C@H](CC1)CCOc1ccc(cc1)F)C(=O)c1ccccc1c1c...   \n",
       "DORA_26                C1CN([C@@H](CC1)CNC(=O)c1ccc(cc1)F)C(=O)c1cccc...   \n",
       "DORA_28                C1CN([C@@H](CC1)CNC(=O)c1c2c(ccc1)occ2)C(=O)c1...   \n",
       "DORA_33                C1CN([C@@H](CC1)CCOc1ccc(cc1)F)C(=O)c1nc(sc1c1...   \n",
       "DORA_34                CCN(CCN(C)c1oc2c(n1)cccc2)C(=O)c1cc(ccc1n1nccn1)C   \n",
       "DORA_35                c1cc(cc2c1nc(s2)N1CCCN(CC1)C(=O)c1c(cccc1OC)OC)Cl   \n",
       "DORA_36                c1ccc2c(c1)cnc(n2)N1CCCN(CC1)C(=O)c1cc(ccc1n1n...   \n",
       "DORA_37_A              c1(ccc2c(c1)cnc(n2)N1CC[C@H]2N([C@H](C1)CC2)C(...   \n",
       "DORA_37_B              c1(ccc2c(c1)cnc(n2)N1CC[C@@H]2N([C@H](C1)CC2)C...   \n",
       "DORA_37_C              c1(ccc2c(c1)cnc(n2)N1CC[C@H]2N([C@@H](C1)CC2)C...   \n",
       "DORA_37_D              c1(ccc2c(c1)cnc(n2)N1CC[C@H]2N([C@@H](C1)CC2)C...   \n",
       "DORA_38                c1(ccc2c(c1)cnc(n2)N1CC[C@H](N(CC1)C(=O)c1cccc...   \n",
       "DORA_39                c1(ccc2c(c1)nc(o2)N1CC[C@H](N(CC1)C(=O)c1cc(cc...   \n",
       "DORA_56                c1cc(c(cc1)C(=O)N1C[C@@H](CC[C@H]1C)Oc1nccc2c1...   \n",
       "DORA_70                c1c(c(c(cc1F)F)CN1c2ncccc2S(=O)(=O)N(C1=O)c1cc...   \n",
       "DORA_71                n1cc(c(nc1C)C)OC[C@]1([C@H](C1)C(=O)Nc1ccc(cn1...   \n",
       "DORA_7_A               c1ccc(NC(=O)N([C@@H]2c3nc4cccc(c4c(=O)n3CC2)C(...   \n",
       "DORA_7_B               c1ccc(NC(=O)N([C@H]2c3nc4cccc(c4c(=O)n3CC2)C(F...   \n",
       "DORA_8_A               c1cc(ccc1)c1c(NC(=O)[C@H]2N(CCC2)C(=O)CSc2nc3c...   \n",
       "DORA_8_B               c1cc(ccc1)c1c(NC(=O)[C@H]2N(CCC2)C(=O)CSc2[nH+...   \n",
       "DORA_9                 c1c(c(cc(c1)S(=O)(=O)N(c1c(ccc(c1)N(C)C)Cl)CC(...   \n",
       "Filorexant_50          Cc1ccc(c(c1)C(=O)N1C[C@@H](CC[C@H]1C)COc1ncc(c...   \n",
       "ORA-74                 c1c(c(ccc1)C(=O)N(CCn1nc(cc1)c1ncc(cc1)F)CC)n1...   \n",
       "\n",
       "                                                        CANONICAL_SMILES  \\\n",
       "1-SORA-Nalfurafine-71                                                NaN   \n",
       "1-SORA_1                           Cc1oc2cc(NC(=O)Nc3ccnc4cccnc34)ccc2n1   \n",
       "1-SORA_10_A            COc1ccc(CC2N(CC(=O)NCc3ccccc3)CCc4cc(OC)c(OC)c...   \n",
       "1-SORA_10_B            COc1ccc(CC2N(CC(=O)NCc3ccccc3)CCc4cc(OC)c(OC)c...   \n",
       "1-SORA_10_C            COc1ccc(CC2N(CC(=O)NCc3ccccc3)CCc4cc(OC)c(OC)c...   \n",
       "1-SORA_10_D            COc1ccc(CC2N(CC(=O)NCc3ccccc3)CCc4cc(OC)c(OC)c...   \n",
       "1-SORA_10_E            COc1ccc(CC2N(CC(=O)NCc3ccccc3)CCc4cc(OC)c(OC)c...   \n",
       "1-SORA_10_F            COc1ccc(CC2N(CC(=O)NCc3ccccc3)CCc4cc(OC)c(OC)c...   \n",
       "1-SORA_2_A                 CN(C)c1ccc(NC(=O)Nc2cc(C)nc3c(F)cc(F)cc23)cc1   \n",
       "1-SORA_2_B                 CN(C)c1ccc(NC(=O)Nc2cc(C)nc3c(F)cc(F)cc23)cc1   \n",
       "1-SORA_3               Cc1nc(C(=O)N2CCC[C@H]2Cc3oc(nn3)c4ccccc4)c(s1)...   \n",
       "1-SORA_51_A            COc1ccc(C[C@@H]2N(CCc3cc(OC)c(OC)cc23)[C@@H](C...   \n",
       "1-SORA_51_B            COc1ccc(C[C@@H]2N(CCc3cc(OC)c(OC)cc23)[C@@H](C...   \n",
       "1-SORA_51_C            COc1ccc(C[C@@H]2N(CCc3cc(OC)c(OC)cc23)[C@@H](C...   \n",
       "1-SORA_54              FC1(F)CCN(C[C@@H]1Oc2ccc3ccccc3n2)C(=O)c4ccccc...   \n",
       "15-Met_16              CNC(=O)[C@@H](c1ccccc1)[n+]2ccc3cc(OC)c(OC)cc3...   \n",
       "15-Met_17_A                COc1cc2CCN[C@@H](CCc3ccc(cc3)C(F)(F)F)c2cc1OC   \n",
       "15-Met_17_B                COc1cc2CCN[C@@H](CCc3ccc(cc3)C(F)(F)F)c2cc1OC   \n",
       "15-Met_18              CNC(=O)[C@@H](c1ccccc1)[n+]2ccc3cc(O)c(OC)cc3c...   \n",
       "15-Met_19_A            CNC(=O)[C@H](N1CCc2cc(OC)c(O)cc2[C@@H]1CCc3ccc...   \n",
       "15-Met_19_B            CNC(=O)[C@H](N1CCc2cc(OC)c(O)cc2[C@@H]1CCc3ccc...   \n",
       "15-Met_19_C            CNC(=O)[C@H](N1CCc2cc(OC)c(O)cc2[C@@H]1CCc3ccc...   \n",
       "15-Met_19_D            CNC(=O)[C@H](N1CCc2cc(OC)c(O)cc2[C@@H]1CCc3ccc...   \n",
       "15-Met_19_E            CNC(=O)[C@H](N1CCc2cc(OC)c(O)cc2[C@@H]1CCc3ccc...   \n",
       "2-SORA_52              C[C@@H]1CCN(CCN1C(=O)c2ccccc2n3nccn3)c4nc(C)nc...   \n",
       "2-SORA_53_A            C[C@@H]1CC[C@H](CN1C(=O)c2ccccc2n3nccn3)Oc4ccn...   \n",
       "2-SORA_53_B            CC1CCC(CN1C(=O)c2ccccc2n3nccn3)Oc4ccnc5c(F)cccc45   \n",
       "2-SORA_55_A               CC1CCC(CN1C(=O)c2ccccc2n3nccn3)Oc4ccnc5ccccc45   \n",
       "2-SORA_55_B               CC1CCC(CN1C(=O)c2ccccc2n3nccn3)Oc4ccnc5ccccc45   \n",
       "2-SORA_57_A                                                          NaN   \n",
       "...                                                                  ...   \n",
       "DORA_15_C              CNC(=O)[C@H](N1CCc2cc(OC)c(OC)cc2[C@@H]1CCc3cc...   \n",
       "DORA_20                CSc1cccc(NC(=O)[C@@H]2CCCN2S(=O)(=O)c3ccc(Br)s...   \n",
       "DORA_21                COc1ccc(cc1)S(=O)(=O)N2CCC[C@H]2C(=O)Nc3cccc(S...   \n",
       "DORA_22                                                              NaN   \n",
       "DORA_24_A                   COc1cccc(c1)C(=O)N2CCCCC2CCOc3ccc(Cl)c(Cl)c3   \n",
       "DORA_24_B                   COc1cccc(c1)C(=O)N2CCCCC2CCOc3ccc(Cl)c(Cl)c3   \n",
       "DORA_25_A                    Fc1ccc(OCCC2CCCCN2C(=O)c3ccccc3c4ccccc4)cc1   \n",
       "DORA_25_B                    Fc1ccc(OCCC2CCCCN2C(=O)c3ccccc3c4ccccc4)cc1   \n",
       "DORA_26                Fc1ccc(cc1)C(=O)NC[C@@H]2CCCCN2C(=O)c3ccccc3c4...   \n",
       "DORA_28                Cc1nc(C(=O)N2CCCC[C@H]2CNC(=O)c3cccc4occc34)c(...   \n",
       "DORA_33                Cc1nc(C(=O)N2CCCC[C@H]2CCOc3ccc(F)cc3)c(s1)c4c...   \n",
       "DORA_34                  CCN(CCN(C)c1oc2ccccc2n1)C(=O)c3cc(C)ccc3n4nccn4   \n",
       "DORA_35                  COc1cccc(OC)c1C(=O)N2CCCN(CC2)c3nc4ccc(Cl)cc4s3   \n",
       "DORA_36                Cc1ccc(c(c1)C(=O)N2CCCN(CC2)c3ncc4ccccc4n3)n5n...   \n",
       "DORA_37_A                                                            NaN   \n",
       "DORA_37_B                                                            NaN   \n",
       "DORA_37_C                                                            NaN   \n",
       "DORA_37_D                                                            NaN   \n",
       "DORA_38                C[C@@H]1CCN(CCN1C(=O)c2ccccc2n3nccn3)c4ncc5cc(...   \n",
       "DORA_39                C[C@@H]1CCN(CCN1C(=O)c2cc(C)ccc2n3nccn3)c4oc5c...   \n",
       "DORA_56                C[C@@H]1CC[C@H](CN1C(=O)c2ccccc2n3nccn3)Oc4ncc...   \n",
       "DORA_70                COc1cc(cnc1OC)N2C(=O)N(Cc3c(F)cc(F)cc3F)c4nccc...   \n",
       "DORA_71                Cc1ncc(OC[C@]2(C[C@H]2C(=O)Nc3ccc(F)cn3)c4cccc...   \n",
       "DORA_7_A                                                             NaN   \n",
       "DORA_7_B                                                             NaN   \n",
       "DORA_8_A               Cn1c(SCC(=O)N2CCC[C@H]2C(=O)Nc3ccccc3c4ccccc4)...   \n",
       "DORA_8_B               Cn1c(SCC(=O)N2CCC[C@H]2C(=O)Nc3ccccc3c4ccccc4)...   \n",
       "DORA_9                 CCN(Cc1cc(C)n(C)n1)C(=O)CN(c2cc(ccc2Cl)N(C)C)S...   \n",
       "Filorexant_50          C[C@@H]1CC[C@@H](COc2ccc(F)cn2)CN1C(=O)c3cc(C)...   \n",
       "ORA-74                   CCN(CCn1ccc(n1)c2ccc(F)cn2)C(=O)c3ccccc3n4nccn4   \n",
       "\n",
       "                       OX1_IC50  OX2_IC50   OX1_KI  OX2_KI  pIC50_OX1  \\\n",
       "1-SORA-Nalfurafine-71       NaN       NaN      NaN     NaN        NaN   \n",
       "1-SORA_1                   40.0    1194.0      NaN     NaN       1.60   \n",
       "1-SORA_10_A               119.0    8152.0      NaN     NaN       2.08   \n",
       "1-SORA_10_B               119.0    8152.0      NaN     NaN       2.08   \n",
       "1-SORA_10_C               119.0    8152.0      NaN     NaN       2.08   \n",
       "1-SORA_10_D               119.0    8152.0      NaN     NaN       2.08   \n",
       "1-SORA_10_E               119.0    8152.0      NaN     NaN       2.08   \n",
       "1-SORA_10_F               119.0    8152.0      NaN     NaN       2.08   \n",
       "1-SORA_2_A                 27.0       NaN    22.00  1405.0       1.43   \n",
       "1-SORA_2_B                 27.0       NaN    22.00  1405.0       1.43   \n",
       "1-SORA_3                    5.1       NaN     1.10   129.0       0.71   \n",
       "1-SORA_51_A                 6.0     417.0      NaN     NaN       0.78   \n",
       "1-SORA_51_B                 6.0     417.0      NaN     NaN       0.78   \n",
       "1-SORA_51_C                 6.0     417.0      NaN     NaN       0.78   \n",
       "1-SORA_54                   NaN       NaN     1.30   521.0        NaN   \n",
       "15-Met_16                   NaN       NaN      NaN     NaN        NaN   \n",
       "15-Met_17_A                 NaN       NaN      NaN     NaN        NaN   \n",
       "15-Met_17_B                 NaN       NaN      NaN     NaN        NaN   \n",
       "15-Met_18                   NaN       NaN      NaN     NaN        NaN   \n",
       "15-Met_19_A                 NaN       NaN    13.00     8.0        NaN   \n",
       "15-Met_19_B                 NaN       NaN    13.00     8.0        NaN   \n",
       "15-Met_19_C                 NaN       NaN    13.00     8.0        NaN   \n",
       "15-Met_19_D                 NaN       NaN    13.00     8.0        NaN   \n",
       "15-Met_19_E                 NaN       NaN    13.00     8.0        NaN   \n",
       "2-SORA_52               10000.0      48.0      NaN     NaN       4.00   \n",
       "2-SORA_53_A              3910.0      18.0   965.00     0.6       3.59   \n",
       "2-SORA_53_B              3910.0      18.0   965.00     0.6       3.59   \n",
       "2-SORA_55_A             10000.0      47.0  2700.00     6.8       4.00   \n",
       "2-SORA_55_B             10000.0      47.0  2700.00     6.8       4.00   \n",
       "2-SORA_57_A             30000.0     390.0      NaN     NaN       4.48   \n",
       "...                         ...       ...      ...     ...        ...   \n",
       "DORA_15_C                  13.0       8.0      NaN     NaN       1.11   \n",
       "DORA_20                    21.0      10.0      NaN     NaN       1.32   \n",
       "DORA_21                    31.0       7.0      NaN     NaN       1.49   \n",
       "DORA_22                    60.0      11.0      NaN     NaN       1.78   \n",
       "DORA_24_A                   NaN       NaN     6.90     6.3        NaN   \n",
       "DORA_24_B                   NaN       NaN     6.90     6.3        NaN   \n",
       "DORA_25_A                   NaN       NaN     8.30     7.7        NaN   \n",
       "DORA_25_B                   NaN       NaN     8.30     7.7        NaN   \n",
       "DORA_26                     NaN       NaN     9.90     9.6        NaN   \n",
       "DORA_28                     NaN       NaN     9.40     9.5        NaN   \n",
       "DORA_33                    12.0      14.0     0.06     1.0       1.08   \n",
       "DORA_34                    13.0      18.0      NaN     NaN       1.11   \n",
       "DORA_35                   630.0      98.0      NaN     NaN       2.80   \n",
       "DORA_36                    29.0      27.0      NaN     NaN       1.46   \n",
       "DORA_37_A                  98.0     136.0      NaN     NaN       1.99   \n",
       "DORA_37_B                  98.0     136.0      NaN     NaN       1.99   \n",
       "DORA_37_C                  98.0     136.0      NaN     NaN       1.99   \n",
       "DORA_37_D                  98.0     136.0      NaN     NaN       1.99   \n",
       "DORA_38                    27.0      27.0      NaN     NaN       1.43   \n",
       "DORA_39                    50.0      56.0      NaN     NaN       1.70   \n",
       "DORA_56                    33.0      25.0    11.00     0.3       1.52   \n",
       "DORA_70                     NaN       NaN      NaN     NaN        NaN   \n",
       "DORA_71                     NaN       NaN     5.70     3.0        NaN   \n",
       "DORA_7_A                    NaN       NaN      NaN     NaN        NaN   \n",
       "DORA_7_B                    NaN       NaN      NaN     NaN        NaN   \n",
       "DORA_8_A                    NaN       NaN     3.00     0.2        NaN   \n",
       "DORA_8_B                    NaN       NaN     3.00     0.2        NaN   \n",
       "DORA_9                      6.0       4.0      NaN     NaN       0.78   \n",
       "Filorexant_50              11.0      11.0     2.20     0.3       1.04   \n",
       "ORA-74                      NaN       NaN      NaN     NaN        NaN   \n",
       "\n",
       "                       pIC50_OX2  LOG_OX1_KI  LOG_OX2_KI  XP_SCORE  SP_SCORE  \\\n",
       "1-SORA-Nalfurafine-71        NaN         NaN         NaN    -6.333    -6.674   \n",
       "1-SORA_1                    3.08         NaN         NaN    -6.641    -6.773   \n",
       "1-SORA_10_A                 3.91         NaN         NaN    -7.989    -6.146   \n",
       "1-SORA_10_B                 3.91         NaN         NaN    -8.213    -6.711   \n",
       "1-SORA_10_C                 3.91         NaN         NaN    -6.729    -5.977   \n",
       "1-SORA_10_D                 3.91         NaN         NaN    -5.035    -4.874   \n",
       "1-SORA_10_E                 3.91         NaN         NaN    -5.752    -4.911   \n",
       "1-SORA_10_F                 3.91         NaN         NaN    -6.719    -5.933   \n",
       "1-SORA_2_A                   NaN        1.34        3.15    -6.717    -6.717   \n",
       "1-SORA_2_B                   NaN        1.34        3.15    -3.191    -5.459   \n",
       "1-SORA_3                     NaN        0.04        2.11    -8.815    -7.559   \n",
       "1-SORA_51_A                 2.62         NaN         NaN    -4.964    -6.159   \n",
       "1-SORA_51_B                 2.62         NaN         NaN    -2.699    -6.953   \n",
       "1-SORA_51_C                 2.62         NaN         NaN    -5.564    -4.410   \n",
       "1-SORA_54                    NaN        0.11        2.72    -7.633    -6.605   \n",
       "15-Met_16                    NaN         NaN         NaN    -7.989    -7.021   \n",
       "15-Met_17_A                  NaN         NaN         NaN    -7.486    -7.220   \n",
       "15-Met_17_B                  NaN         NaN         NaN    -5.528    -4.997   \n",
       "15-Met_18                    NaN         NaN         NaN    -9.688    -9.356   \n",
       "15-Met_19_A                  NaN        1.11        0.90    -5.953    -6.191   \n",
       "15-Met_19_B                  NaN        1.11        0.90    -6.512    -6.961   \n",
       "15-Met_19_C                  NaN        1.11        0.90    -6.898    -6.520   \n",
       "15-Met_19_D                  NaN        1.11        0.90    -3.996    -4.048   \n",
       "15-Met_19_E                  NaN        1.11        0.90    -3.935    -4.046   \n",
       "2-SORA_52                   1.68         NaN         NaN    -6.812    -5.804   \n",
       "2-SORA_53_A                 1.26        2.98       -0.22    -7.198    -5.579   \n",
       "2-SORA_53_B                 1.26        2.98       -0.22    -5.783    -7.150   \n",
       "2-SORA_55_A                 1.67        3.43        0.83    -6.321    -8.508   \n",
       "2-SORA_55_B                 1.67        3.43        0.83    -4.828    -4.190   \n",
       "2-SORA_57_A                 2.59         NaN         NaN    -3.471    -6.631   \n",
       "...                          ...         ...         ...       ...       ...   \n",
       "DORA_15_C                   0.90         NaN         NaN    -7.101    -6.233   \n",
       "DORA_20                     1.00         NaN         NaN    -6.566    -6.669   \n",
       "DORA_21                     0.85         NaN         NaN    -6.381    -4.969   \n",
       "DORA_22                     1.04         NaN         NaN    -7.516    -6.241   \n",
       "DORA_24_A                    NaN        0.84        0.80    -7.958    -6.609   \n",
       "DORA_24_B                    NaN        0.84        0.80    -7.505    -6.948   \n",
       "DORA_25_A                    NaN        0.92        0.89    -8.333    -6.755   \n",
       "DORA_25_B                    NaN        0.92        0.89    -8.173    -7.326   \n",
       "DORA_26                      NaN        1.00        0.98    -8.645    -7.423   \n",
       "DORA_28                      NaN        0.97        0.98    -8.967    -5.340   \n",
       "DORA_33                     1.15       -1.22        0.00    -7.907    -5.788   \n",
       "DORA_34                     1.26         NaN         NaN    -7.449    -7.127   \n",
       "DORA_35                     1.99         NaN         NaN    -7.204    -5.046   \n",
       "DORA_36                     1.43         NaN         NaN    -7.435    -8.218   \n",
       "DORA_37_A                   2.13         NaN         NaN    -7.957    -8.670   \n",
       "DORA_37_B                   2.13         NaN         NaN    -6.590    -5.700   \n",
       "DORA_37_C                   2.13         NaN         NaN    -8.000    -5.142   \n",
       "DORA_37_D                   2.13         NaN         NaN    -8.000    -5.142   \n",
       "DORA_38                     1.43         NaN         NaN    -7.507    -7.358   \n",
       "DORA_39                     1.75         NaN         NaN    -7.902    -7.101   \n",
       "DORA_56                     1.40        1.04       -0.52    -7.139    -7.750   \n",
       "DORA_70                      NaN         NaN         NaN    -5.047    -5.950   \n",
       "DORA_71                      NaN        0.76        0.48    -7.058    -5.905   \n",
       "DORA_7_A                     NaN         NaN         NaN    -8.952    -7.105   \n",
       "DORA_7_B                     NaN         NaN         NaN    -8.192    -7.592   \n",
       "DORA_8_A                     NaN        0.48       -0.70    -9.063    -7.027   \n",
       "DORA_8_B                     NaN        0.48       -0.70    -4.888    -5.339   \n",
       "DORA_9                      0.60         NaN         NaN    -6.373    -6.546   \n",
       "Filorexant_50               1.04         NaN       -0.52    -7.637    -6.215   \n",
       "ORA-74                       NaN         NaN         NaN    -8.249    -6.722   \n",
       "\n",
       "                       SP_VINA_RESCORED  XP_VINA_RESCORED  VINA_SCORE  \n",
       "1-SORA-Nalfurafine-71          -9.00607          -6.80748    -4.96219  \n",
       "1-SORA_1                       -7.65008          -7.05350    -6.91490  \n",
       "1-SORA_10_A                    -5.42915          -5.91634    -7.03858  \n",
       "1-SORA_10_B                    -6.59462          -3.48512    -7.77681  \n",
       "1-SORA_10_C                    -5.38389          -5.73287    -7.91852  \n",
       "1-SORA_10_D                    -6.18562          -4.38168    -8.24507  \n",
       "1-SORA_10_E                    -5.55408          -8.09357    -7.56931  \n",
       "1-SORA_10_F                    -6.02847          -4.16492    -8.62810  \n",
       "1-SORA_2_A                     -8.70205          -7.03535    -7.25916  \n",
       "1-SORA_2_B                     -6.56158          -7.06625    -7.23759  \n",
       "1-SORA_3                       -9.59822          -7.81885    -9.30718  \n",
       "1-SORA_51_A                    -7.64835          -7.92499    -3.75929  \n",
       "1-SORA_51_B                    -7.84061          -7.36263    -7.52501  \n",
       "1-SORA_51_C                    -1.89404          -5.39470    -2.92390  \n",
       "1-SORA_54                      -6.84526          -8.61159    -8.80752  \n",
       "15-Met_16                      -7.20825          -7.39467     7.23740  \n",
       "15-Met_17_A                    -6.68959          -7.97135    -7.47204  \n",
       "15-Met_17_B                    -6.63235          -7.81147    -7.58161  \n",
       "15-Met_18                      -8.31758          -7.42623    -4.71531  \n",
       "15-Met_19_A                    -5.65367          -6.52172    -6.25620  \n",
       "15-Met_19_B                    -8.70449          -5.61241    -1.64362  \n",
       "15-Met_19_C                    -8.12674          -9.37989    -8.44591  \n",
       "15-Met_19_D                    -8.15398          -7.53254    -6.83684  \n",
       "15-Met_19_E                    -5.47154          -5.78237    -1.86937  \n",
       "2-SORA_52                      -5.52142          -7.95085    -2.66622  \n",
       "2-SORA_53_A                    -8.09544         -10.97059    -8.15435  \n",
       "2-SORA_53_B                    -9.40963          -8.61886    -7.63553  \n",
       "2-SORA_55_A                    -9.45251          -7.58394    -7.30316  \n",
       "2-SORA_55_B                    -8.86265         -10.42161    -8.54794  \n",
       "2-SORA_57_A                    -8.22103          -9.40984    -8.74879  \n",
       "...                                 ...               ...         ...  \n",
       "DORA_15_C                      -8.14738          -7.67377    -9.73271  \n",
       "DORA_20                        -6.05306          -6.17666    -4.88713  \n",
       "DORA_21                        -5.17229          -7.34102    -5.12024  \n",
       "DORA_22                        -5.81926          -8.13979    -5.85416  \n",
       "DORA_24_A                      -5.44145          -7.46592    -7.27801  \n",
       "DORA_24_B                      -4.50705          -6.40005    -7.31793  \n",
       "DORA_25_A                      -7.28706          -8.32938    -7.44088  \n",
       "DORA_25_B                      -7.81382          -8.14072    -8.63058  \n",
       "DORA_26                       -10.50425          -8.84235    -8.61829  \n",
       "DORA_28                        -8.35753          -7.76864    -9.65739  \n",
       "DORA_33                        -6.80323          -7.98560    -7.96389  \n",
       "DORA_34                        -8.16746          -7.30500    -8.16421  \n",
       "DORA_35                        -6.74117          -8.22324    -7.99500  \n",
       "DORA_36                       -11.68772         -11.87754    -9.24092  \n",
       "DORA_37_A                     -12.53133         -13.21041    -8.10018  \n",
       "DORA_37_B                      -8.28947          -3.22267    -9.18020  \n",
       "DORA_37_C                      -8.21082         -13.36213    -9.82194  \n",
       "DORA_37_D                      -8.21082         -13.36213   -10.60341  \n",
       "DORA_38                        -8.04994          -7.78946   -10.03864  \n",
       "DORA_39                       -10.71861          -8.39244    -7.87338  \n",
       "DORA_56                       -10.04877         -10.48244    -7.37489  \n",
       "DORA_70                        -7.88827          -6.81021    -4.10812  \n",
       "DORA_71                        -7.39120          -6.98702    -9.25515  \n",
       "DORA_7_A                      -10.73155         -10.21900   -10.34625  \n",
       "DORA_7_B                       -9.87138          -9.55432   -10.96098  \n",
       "DORA_8_A                       -8.81549          -6.91556    -1.35174  \n",
       "DORA_8_B                       -3.98695          -8.34892    -8.38887  \n",
       "DORA_9                         -6.03573          -5.39478    -7.20004  \n",
       "Filorexant_50                  -8.15446          -9.41448    -8.51511  \n",
       "ORA-74                         -6.24480          -7.22251    -7.45116  \n",
       "\n",
       "[133 rows x 20 columns]"
      ]
     },
     "execution_count": 6,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "def save_vina_scores(receptor_scores, receptor):\n",
    "    \"\"\"Save binding affinity of all files in path into DataFrame.\"\"\"\n",
    "    bp = \"/home/ravila/Research/OX2/docking_results/vina_out_site1/vina_out/\"\n",
    "    path = bp + receptor + \"/rescored/\"\n",
    "    colname = \"VINA_SCORE\"\n",
    "    # Create new columns to store data\n",
    "    receptor_scores[colname] = np.zeros(len(receptor_scores))\n",
    "    # Save vina rescore\n",
    "    for file in glob.glob(path + '*_ligand_1_rescore.out'):\n",
    "        ligname = file.replace('_ligand_1_rescore.out', \"\").replace(path, \"\")\n",
    "        with open(file, 'r') as f:\n",
    "            score = parse_logfile(f)\n",
    "        receptor_scores.loc[ligname, colname] = score\n",
    "        \n",
    "save_vina_scores(scores_4S0V, \"4S0V\")\n",
    "save_vina_scores(scores_4ZJ8, \"4ZJ8\")\n",
    "save_vina_scores(scores_4ZJC, \"4ZJC\")\n",
    "scores_4ZJC"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "## Parsing AutoDock Vina XB scores"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 19,
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/html": [
       "<div>\n",
       "<style scoped>\n",
       "    .dataframe tbody tr th:only-of-type {\n",
       "        vertical-align: middle;\n",
       "    }\n",
       "\n",
       "    .dataframe tbody tr th {\n",
       "        vertical-align: top;\n",
       "    }\n",
       "\n",
       "    .dataframe thead th {\n",
       "        text-align: right;\n",
       "    }\n",
       "</style>\n",
       "<table border=\"1\" class=\"dataframe\">\n",
       "  <thead>\n",
       "    <tr style=\"text-align: right;\">\n",
       "      <th></th>\n",
       "      <th>NAME</th>\n",
       "      <th>LIG_TYPE</th>\n",
       "      <th>CHEMBLID</th>\n",
       "      <th>PUBCHEM_CID</th>\n",
       "      <th>SYNONYMS</th>\n",
       "      <th>LIGPREP_SMILES</th>\n",
       "      <th>CANONICAL_SMILES</th>\n",
       "      <th>OX1_IC50</th>\n",
       "      <th>OX2_IC50</th>\n",
       "      <th>OX1_KI</th>\n",
       "      <th>...</th>\n",
       "      <th>pIC50_OX1</th>\n",
       "      <th>pIC50_OX2</th>\n",
       "      <th>LOG_OX1_KI</th>\n",
       "      <th>LOG_OX2_KI</th>\n",
       "      <th>XP_SCORE</th>\n",
       "      <th>SP_SCORE</th>\n",
       "      <th>XP_VINA_RESCORED</th>\n",
       "      <th>VINA_SCORE</th>\n",
       "      <th>VINAXB_SCORE</th>\n",
       "      <th>ACTIVITY</th>\n",
       "    </tr>\n",
       "  </thead>\n",
       "  <tbody>\n",
       "    <tr>\n",
       "      <th>1-SORA-Nalfurafine-71</th>\n",
       "      <td>1-SORA-Nalfurafine-71</td>\n",
       "      <td>1-SORA</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>c1(ccccc1S(=O)(=O)N1[C@@H]2Cc3c4[C@@]5([C@]2(C...</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>...</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>-7.045</td>\n",
       "      <td>-6.322</td>\n",
       "      <td>-7.84994</td>\n",
       "      <td>-10.58077</td>\n",
       "      <td>-10.6</td>\n",
       "      <td>0.0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>1-SORA_1</th>\n",
       "      <td>1-SORA_1</td>\n",
       "      <td>1-SORA</td>\n",
       "      <td>CHEMBL291536</td>\n",
       "      <td>6604926.0</td>\n",
       "      <td>SB-334867-A|SB-334867</td>\n",
       "      <td>c12cc(ccc1nc(o2)C)NC(=O)Nc1c2c(ncc1)cccn2</td>\n",
       "      <td>Cc1oc2cc(NC(=O)Nc3ccnc4cccnc34)ccc2n1</td>\n",
       "      <td>40.0</td>\n",
       "      <td>1194.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>...</td>\n",
       "      <td>1.60</td>\n",
       "      <td>3.08</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>-7.516</td>\n",
       "      <td>-6.359</td>\n",
       "      <td>-7.94440</td>\n",
       "      <td>-9.73144</td>\n",
       "      <td>-9.6</td>\n",
       "      <td>0.0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>1-SORA_10_A</th>\n",
       "      <td>1-SORA_10</td>\n",
       "      <td>1-SORA</td>\n",
       "      <td>CHEMBL490489</td>\n",
       "      <td>10278102.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>c1c(c(cc2c1CCN([C@H]2Cc1cc(c(cc1)OC)OC)CC(=O)N...</td>\n",
       "      <td>COc1ccc(CC2N(CC(=O)NCc3ccccc3)CCc4cc(OC)c(OC)c...</td>\n",
       "      <td>119.0</td>\n",
       "      <td>8152.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>...</td>\n",
       "      <td>2.08</td>\n",
       "      <td>3.91</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>-7.704</td>\n",
       "      <td>-7.247</td>\n",
       "      <td>-6.93174</td>\n",
       "      <td>-9.78688</td>\n",
       "      <td>-9.5</td>\n",
       "      <td>0.0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>1-SORA_10_B</th>\n",
       "      <td>1-SORA_10</td>\n",
       "      <td>1-SORA</td>\n",
       "      <td>CHEMBL490489</td>\n",
       "      <td>10278102.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>c1c(c(cc2c1CCN([C@@H]2Cc1cc(c(cc1)OC)OC)CC(=O)...</td>\n",
       "      <td>COc1ccc(CC2N(CC(=O)NCc3ccccc3)CCc4cc(OC)c(OC)c...</td>\n",
       "      <td>119.0</td>\n",
       "      <td>8152.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>...</td>\n",
       "      <td>2.08</td>\n",
       "      <td>3.91</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>-7.994</td>\n",
       "      <td>-6.294</td>\n",
       "      <td>-5.58912</td>\n",
       "      <td>-8.80644</td>\n",
       "      <td>-8.8</td>\n",
       "      <td>0.0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>1-SORA_10_C</th>\n",
       "      <td>1-SORA_10</td>\n",
       "      <td>1-SORA</td>\n",
       "      <td>CHEMBL490489</td>\n",
       "      <td>10278102.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>c1c(c(cc2c1CC[N@H+]([C@H]2Cc1cc(c(cc1)OC)OC)CC...</td>\n",
       "      <td>COc1ccc(CC2N(CC(=O)NCc3ccccc3)CCc4cc(OC)c(OC)c...</td>\n",
       "      <td>119.0</td>\n",
       "      <td>8152.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>...</td>\n",
       "      <td>2.08</td>\n",
       "      <td>3.91</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>-6.172</td>\n",
       "      <td>-5.723</td>\n",
       "      <td>-5.26310</td>\n",
       "      <td>-9.25034</td>\n",
       "      <td>-9.3</td>\n",
       "      <td>0.0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>1-SORA_10_D</th>\n",
       "      <td>1-SORA_10</td>\n",
       "      <td>1-SORA</td>\n",
       "      <td>CHEMBL490489</td>\n",
       "      <td>10278102.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>c1c(c(cc2c1CC[N@H+]([C@@H]2Cc1cc(c(cc1)OC)OC)C...</td>\n",
       "      <td>COc1ccc(CC2N(CC(=O)NCc3ccccc3)CCc4cc(OC)c(OC)c...</td>\n",
       "      <td>119.0</td>\n",
       "      <td>8152.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>...</td>\n",
       "      <td>2.08</td>\n",
       "      <td>3.91</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>-6.775</td>\n",
       "      <td>-5.748</td>\n",
       "      <td>-6.30031</td>\n",
       "      <td>-8.84881</td>\n",
       "      <td>-8.8</td>\n",
       "      <td>0.0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>1-SORA_10_E</th>\n",
       "      <td>1-SORA_10</td>\n",
       "      <td>1-SORA</td>\n",
       "      <td>CHEMBL490489</td>\n",
       "      <td>10278102.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>c1c(c(cc2c1CC[N@@H+]([C@H]2Cc1cc(c(cc1)OC)OC)C...</td>\n",
       "      <td>COc1ccc(CC2N(CC(=O)NCc3ccccc3)CCc4cc(OC)c(OC)c...</td>\n",
       "      <td>119.0</td>\n",
       "      <td>8152.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>...</td>\n",
       "      <td>2.08</td>\n",
       "      <td>3.91</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>-5.245</td>\n",
       "      <td>-5.543</td>\n",
       "      <td>-6.25367</td>\n",
       "      <td>-8.92906</td>\n",
       "      <td>-9.0</td>\n",
       "      <td>0.0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>1-SORA_10_F</th>\n",
       "      <td>1-SORA_10</td>\n",
       "      <td>1-SORA</td>\n",
       "      <td>CHEMBL490489</td>\n",
       "      <td>10278102.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>c1c(c(cc2c1CC[N@@H+]([C@@H]2Cc1cc(c(cc1)OC)OC)...</td>\n",
       "      <td>COc1ccc(CC2N(CC(=O)NCc3ccccc3)CCc4cc(OC)c(OC)c...</td>\n",
       "      <td>119.0</td>\n",
       "      <td>8152.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>...</td>\n",
       "      <td>2.08</td>\n",
       "      <td>3.91</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>-7.764</td>\n",
       "      <td>-6.705</td>\n",
       "      <td>-6.16872</td>\n",
       "      <td>-9.37831</td>\n",
       "      <td>-9.4</td>\n",
       "      <td>0.0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>1-SORA_2_A</th>\n",
       "      <td>1-SORA_2</td>\n",
       "      <td>1-SORA</td>\n",
       "      <td>CHEMBL1334465</td>\n",
       "      <td>4331799.0</td>\n",
       "      <td>SB-408124</td>\n",
       "      <td>c1cc(ccc1N(C)C)NC(=O)Nc1c2c(nc(c1)C)c(cc(c2)F)F</td>\n",
       "      <td>CN(C)c1ccc(NC(=O)Nc2cc(C)nc3c(F)cc(F)cc23)cc1</td>\n",
       "      <td>27.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>22.00</td>\n",
       "      <td>...</td>\n",
       "      <td>1.43</td>\n",
       "      <td>NaN</td>\n",
       "      <td>1.34</td>\n",
       "      <td>3.15</td>\n",
       "      <td>-6.781</td>\n",
       "      <td>-7.306</td>\n",
       "      <td>-1.85917</td>\n",
       "      <td>-9.13417</td>\n",
       "      <td>-9.1</td>\n",
       "      <td>0.0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>1-SORA_2_B</th>\n",
       "      <td>1-SORA_2</td>\n",
       "      <td>1-SORA</td>\n",
       "      <td>CHEMBL1334465</td>\n",
       "      <td>4331799.0</td>\n",
       "      <td>SB-408124</td>\n",
       "      <td>c1cc(ccc1[NH+](C)C)NC(=O)Nc1c2c(nc(c1)C)c(cc(c...</td>\n",
       "      <td>CN(C)c1ccc(NC(=O)Nc2cc(C)nc3c(F)cc(F)cc23)cc1</td>\n",
       "      <td>27.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>22.00</td>\n",
       "      <td>...</td>\n",
       "      <td>1.43</td>\n",
       "      <td>NaN</td>\n",
       "      <td>1.34</td>\n",
       "      <td>3.15</td>\n",
       "      <td>-5.448</td>\n",
       "      <td>-4.852</td>\n",
       "      <td>-6.50922</td>\n",
       "      <td>-8.83383</td>\n",
       "      <td>-8.8</td>\n",
       "      <td>0.0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>1-SORA_3</th>\n",
       "      <td>1-SORA_3</td>\n",
       "      <td>1-SORA</td>\n",
       "      <td>CHEMBL2110363</td>\n",
       "      <td>10204153.0</td>\n",
       "      <td>SB-674042</td>\n",
       "      <td>c1cc(ccc1)c1nnc(o1)C[C@H]1N(CCC1)C(=O)c1nc(sc1...</td>\n",
       "      <td>Cc1nc(C(=O)N2CCC[C@H]2Cc3oc(nn3)c4ccccc4)c(s1)...</td>\n",
       "      <td>5.1</td>\n",
       "      <td>NaN</td>\n",
       "      <td>1.10</td>\n",
       "      <td>...</td>\n",
       "      <td>0.71</td>\n",
       "      <td>NaN</td>\n",
       "      <td>0.04</td>\n",
       "      <td>2.11</td>\n",
       "      <td>-9.309</td>\n",
       "      <td>-8.815</td>\n",
       "      <td>-9.46244</td>\n",
       "      <td>-10.44695</td>\n",
       "      <td>-10.4</td>\n",
       "      <td>0.0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>1-SORA_51_A</th>\n",
       "      <td>1-SORA_51</td>\n",
       "      <td>1-SORA</td>\n",
       "      <td>CHEMBL2413367</td>\n",
       "      <td>54765113.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>c1(cc2c(cc1OC)CC[N@@H+]([C@H]2Cc1cc(c(cc1)OC)O...</td>\n",
       "      <td>COc1ccc(C[C@@H]2N(CCc3cc(OC)c(OC)cc23)[C@@H](C...</td>\n",
       "      <td>6.0</td>\n",
       "      <td>417.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>...</td>\n",
       "      <td>0.78</td>\n",
       "      <td>2.62</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>-6.469</td>\n",
       "      <td>-5.935</td>\n",
       "      <td>-5.44301</td>\n",
       "      <td>-8.67360</td>\n",
       "      <td>-8.3</td>\n",
       "      <td>0.0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>1-SORA_51_B</th>\n",
       "      <td>1-SORA_51</td>\n",
       "      <td>1-SORA</td>\n",
       "      <td>CHEMBL2413367</td>\n",
       "      <td>54765113.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>c1(cc2c(cc1OC)CC[N@H+]([C@H]2Cc1cc(c(cc1)OC)OC...</td>\n",
       "      <td>COc1ccc(C[C@@H]2N(CCc3cc(OC)c(OC)cc23)[C@@H](C...</td>\n",
       "      <td>6.0</td>\n",
       "      <td>417.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>...</td>\n",
       "      <td>0.78</td>\n",
       "      <td>2.62</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>-6.739</td>\n",
       "      <td>-6.507</td>\n",
       "      <td>-4.68786</td>\n",
       "      <td>-7.75531</td>\n",
       "      <td>-8.0</td>\n",
       "      <td>0.0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>1-SORA_51_C</th>\n",
       "      <td>1-SORA_51</td>\n",
       "      <td>1-SORA</td>\n",
       "      <td>CHEMBL2413367</td>\n",
       "      <td>54765113.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>c1(cc2c(cc1OC)CCN([C@H]2Cc1cc(c(cc1)OC)OC)[C@@...</td>\n",
       "      <td>COc1ccc(C[C@@H]2N(CCc3cc(OC)c(OC)cc23)[C@@H](C...</td>\n",
       "      <td>6.0</td>\n",
       "      <td>417.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>...</td>\n",
       "      <td>0.78</td>\n",
       "      <td>2.62</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>-6.808</td>\n",
       "      <td>-6.832</td>\n",
       "      <td>-6.07052</td>\n",
       "      <td>-8.16185</td>\n",
       "      <td>-8.3</td>\n",
       "      <td>0.0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>1-SORA_54</th>\n",
       "      <td>1-SORA_54</td>\n",
       "      <td>1-SORA</td>\n",
       "      <td>CHEMBL3394848</td>\n",
       "      <td>77107594.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>c1cc(c(cc1)C(=O)N1C[C@@H](C(CC1)(F)F)Oc1nc2c(c...</td>\n",
       "      <td>FC1(F)CCN(C[C@@H]1Oc2ccc3ccccc3n2)C(=O)c4ccccc...</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>1.30</td>\n",
       "      <td>...</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>0.11</td>\n",
       "      <td>2.72</td>\n",
       "      <td>-8.213</td>\n",
       "      <td>-8.305</td>\n",
       "      <td>-9.19223</td>\n",
       "      <td>-11.20412</td>\n",
       "      <td>-11.2</td>\n",
       "      <td>0.0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>15-Met_16</th>\n",
       "      <td>15-Met_16</td>\n",
       "      <td>DORA</td>\n",
       "      <td>CHEMBL3542208</td>\n",
       "      <td>102128903.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>c1([n+](ccc2c1cc(c(c2)OC)OC)[C@@H](C(=O)NC)c1c...</td>\n",
       "      <td>CNC(=O)[C@@H](c1ccccc1)[n+]2ccc3cc(OC)c(OC)cc3...</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>...</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>-6.254</td>\n",
       "      <td>-6.965</td>\n",
       "      <td>-6.99742</td>\n",
       "      <td>-9.92814</td>\n",
       "      <td>-9.9</td>\n",
       "      <td>1.0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>15-Met_17_A</th>\n",
       "      <td>15-Met_17</td>\n",
       "      <td>DORA</td>\n",
       "      <td>CHEMBL3542244</td>\n",
       "      <td>44133419.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>[C@H]1([NH2+]CCc2c1cc(c(c2)OC)OC)CCc1ccc(cc1)C...</td>\n",
       "      <td>COc1cc2CCN[C@@H](CCc3ccc(cc3)C(F)(F)F)c2cc1OC</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>...</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>-6.588</td>\n",
       "      <td>-7.366</td>\n",
       "      <td>-7.11870</td>\n",
       "      <td>-8.97823</td>\n",
       "      <td>-9.0</td>\n",
       "      <td>1.0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>15-Met_17_B</th>\n",
       "      <td>15-Met_17</td>\n",
       "      <td>DORA</td>\n",
       "      <td>CHEMBL3542244</td>\n",
       "      <td>44133419.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>[C@H]1(NCCc2c1cc(c(c2)OC)OC)CCc1ccc(cc1)C(F)(F)F</td>\n",
       "      <td>COc1cc2CCN[C@@H](CCc3ccc(cc3)C(F)(F)F)c2cc1OC</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>...</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>-4.991</td>\n",
       "      <td>-4.557</td>\n",
       "      <td>-7.91621</td>\n",
       "      <td>-9.30498</td>\n",
       "      <td>-9.3</td>\n",
       "      <td>1.0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>15-Met_18</th>\n",
       "      <td>15-Met_18</td>\n",
       "      <td>DORA</td>\n",
       "      <td>CHEMBL3542266</td>\n",
       "      <td>118753420.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>c1([n+](ccc2c1cc(c(c2)O)OC)[C@@H](C(=O)NC)c1cc...</td>\n",
       "      <td>CNC(=O)[C@@H](c1ccccc1)[n+]2ccc3cc(O)c(OC)cc3c...</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>...</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>-6.122</td>\n",
       "      <td>-6.948</td>\n",
       "      <td>-7.27500</td>\n",
       "      <td>-8.31567</td>\n",
       "      <td>-8.3</td>\n",
       "      <td>1.0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>15-Met_19_A</th>\n",
       "      <td>15-Met_19</td>\n",
       "      <td>DORA</td>\n",
       "      <td>CHEMBL3542339</td>\n",
       "      <td>102128904.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>[C@H]1([N@H+](CCc2c1cc(c(c2)OC)O)[C@@H](C(=O)N...</td>\n",
       "      <td>CNC(=O)[C@H](N1CCc2cc(OC)c(O)cc2[C@@H]1CCc3ccc...</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>13.00</td>\n",
       "      <td>...</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>1.11</td>\n",
       "      <td>0.90</td>\n",
       "      <td>-6.844</td>\n",
       "      <td>-5.907</td>\n",
       "      <td>-6.20519</td>\n",
       "      <td>-9.79592</td>\n",
       "      <td>-9.8</td>\n",
       "      <td>1.0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>15-Met_19_B</th>\n",
       "      <td>15-Met_19</td>\n",
       "      <td>DORA</td>\n",
       "      <td>CHEMBL3542339</td>\n",
       "      <td>102128904.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>[C@H]1([N@@H+](CCc2c1cc(c(c2)OC)O)[C@@H](C(=O)...</td>\n",
       "      <td>CNC(=O)[C@H](N1CCc2cc(OC)c(O)cc2[C@@H]1CCc3ccc...</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>13.00</td>\n",
       "      <td>...</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>1.11</td>\n",
       "      <td>0.90</td>\n",
       "      <td>-7.187</td>\n",
       "      <td>-5.519</td>\n",
       "      <td>-6.88515</td>\n",
       "      <td>-8.95321</td>\n",
       "      <td>-9.7</td>\n",
       "      <td>1.0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>15-Met_19_C</th>\n",
       "      <td>15-Met_19</td>\n",
       "      <td>DORA</td>\n",
       "      <td>CHEMBL3542339</td>\n",
       "      <td>102128904.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>[C@H]1(N(CCc2c1cc(c(c2)OC)O)[C@@H](C(=O)NC)c1c...</td>\n",
       "      <td>CNC(=O)[C@H](N1CCc2cc(OC)c(O)cc2[C@@H]1CCc3ccc...</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>13.00</td>\n",
       "      <td>...</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>1.11</td>\n",
       "      <td>0.90</td>\n",
       "      <td>-5.572</td>\n",
       "      <td>-5.128</td>\n",
       "      <td>-6.34874</td>\n",
       "      <td>-8.72659</td>\n",
       "      <td>-8.7</td>\n",
       "      <td>1.0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>15-Met_19_D</th>\n",
       "      <td>15-Met_19</td>\n",
       "      <td>DORA</td>\n",
       "      <td>CHEMBL3542339</td>\n",
       "      <td>102128904.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>[C@H]1([N@H+](CCc2c1cc(c(c2)OC)[O-])[C@@H](C(=...</td>\n",
       "      <td>CNC(=O)[C@H](N1CCc2cc(OC)c(O)cc2[C@@H]1CCc3ccc...</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>13.00</td>\n",
       "      <td>...</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>1.11</td>\n",
       "      <td>0.90</td>\n",
       "      <td>-4.121</td>\n",
       "      <td>-4.334</td>\n",
       "      <td>-5.64277</td>\n",
       "      <td>-9.09011</td>\n",
       "      <td>-10.0</td>\n",
       "      <td>1.0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>15-Met_19_E</th>\n",
       "      <td>15-Met_19</td>\n",
       "      <td>DORA</td>\n",
       "      <td>CHEMBL3542339</td>\n",
       "      <td>102128904.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>[C@H]1([N@@H+](CCc2c1cc(c(c2)OC)[O-])[C@@H](C(...</td>\n",
       "      <td>CNC(=O)[C@H](N1CCc2cc(OC)c(O)cc2[C@@H]1CCc3ccc...</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>13.00</td>\n",
       "      <td>...</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>1.11</td>\n",
       "      <td>0.90</td>\n",
       "      <td>-4.364</td>\n",
       "      <td>-3.034</td>\n",
       "      <td>-7.41529</td>\n",
       "      <td>-9.95379</td>\n",
       "      <td>-10.0</td>\n",
       "      <td>1.0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>2-SORA_52</th>\n",
       "      <td>2-SORA_52</td>\n",
       "      <td>2-SORA</td>\n",
       "      <td>CHEMBL3622324</td>\n",
       "      <td>122191740.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>c1nc(nc(c1Cl)N1CC[C@H](N(CC1)C(=O)c1ccccc1n1nc...</td>\n",
       "      <td>C[C@@H]1CCN(CCN1C(=O)c2ccccc2n3nccn3)c4nc(C)nc...</td>\n",
       "      <td>10000.0</td>\n",
       "      <td>48.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>...</td>\n",
       "      <td>4.00</td>\n",
       "      <td>1.68</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>-7.762</td>\n",
       "      <td>-8.439</td>\n",
       "      <td>-9.24998</td>\n",
       "      <td>-9.09583</td>\n",
       "      <td>-9.1</td>\n",
       "      <td>1.0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>2-SORA_53_A</th>\n",
       "      <td>2-SORA_53</td>\n",
       "      <td>2-SORA</td>\n",
       "      <td>CHEMBL3394842</td>\n",
       "      <td>46212134.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>c1cc(c(cc1)C(=O)N1C[C@@H](CC[C@H]1C)Oc1ccnc2c1...</td>\n",
       "      <td>C[C@@H]1CC[C@H](CN1C(=O)c2ccccc2n3nccn3)Oc4ccn...</td>\n",
       "      <td>3910.0</td>\n",
       "      <td>18.0</td>\n",
       "      <td>965.00</td>\n",
       "      <td>...</td>\n",
       "      <td>3.59</td>\n",
       "      <td>1.26</td>\n",
       "      <td>2.98</td>\n",
       "      <td>-0.22</td>\n",
       "      <td>-8.040</td>\n",
       "      <td>-9.001</td>\n",
       "      <td>-9.76327</td>\n",
       "      <td>-10.66169</td>\n",
       "      <td>-10.7</td>\n",
       "      <td>1.0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>2-SORA_53_B</th>\n",
       "      <td>2-SORA_53</td>\n",
       "      <td>2-SORA</td>\n",
       "      <td>CHEMBL3394841</td>\n",
       "      <td>46212185.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>c1cc(c(cc1)C(=O)N1C[C@@H](CC[C@H]1C)Oc1cc[nH+]...</td>\n",
       "      <td>CC1CCC(CN1C(=O)c2ccccc2n3nccn3)Oc4ccnc5c(F)cccc45</td>\n",
       "      <td>3910.0</td>\n",
       "      <td>18.0</td>\n",
       "      <td>965.00</td>\n",
       "      <td>...</td>\n",
       "      <td>3.59</td>\n",
       "      <td>1.26</td>\n",
       "      <td>2.98</td>\n",
       "      <td>-0.22</td>\n",
       "      <td>-7.722</td>\n",
       "      <td>-8.569</td>\n",
       "      <td>-10.17058</td>\n",
       "      <td>-10.24539</td>\n",
       "      <td>-10.3</td>\n",
       "      <td>1.0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>2-SORA_55_A</th>\n",
       "      <td>2-SORA_55</td>\n",
       "      <td>2-SORA</td>\n",
       "      <td>CHEMBL3394832</td>\n",
       "      <td>46211956.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>c1cc(c(cc1)C(=O)N1C[C@@H](CC[C@H]1C)Oc1cc[nH+]...</td>\n",
       "      <td>CC1CCC(CN1C(=O)c2ccccc2n3nccn3)Oc4ccnc5ccccc45</td>\n",
       "      <td>10000.0</td>\n",
       "      <td>47.0</td>\n",
       "      <td>2700.00</td>\n",
       "      <td>...</td>\n",
       "      <td>4.00</td>\n",
       "      <td>1.67</td>\n",
       "      <td>3.43</td>\n",
       "      <td>0.83</td>\n",
       "      <td>-8.434</td>\n",
       "      <td>-8.963</td>\n",
       "      <td>-10.73410</td>\n",
       "      <td>-10.77591</td>\n",
       "      <td>-10.8</td>\n",
       "      <td>1.0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>2-SORA_55_B</th>\n",
       "      <td>2-SORA_55</td>\n",
       "      <td>2-SORA</td>\n",
       "      <td>CHEMBL3394832</td>\n",
       "      <td>46211957.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>c1cc(c(cc1)C(=O)N1C[C@@H](CC[C@H]1C)Oc1ccnc2c1...</td>\n",
       "      <td>CC1CCC(CN1C(=O)c2ccccc2n3nccn3)Oc4ccnc5ccccc45</td>\n",
       "      <td>10000.0</td>\n",
       "      <td>47.0</td>\n",
       "      <td>2700.00</td>\n",
       "      <td>...</td>\n",
       "      <td>4.00</td>\n",
       "      <td>1.67</td>\n",
       "      <td>3.43</td>\n",
       "      <td>0.83</td>\n",
       "      <td>-6.418</td>\n",
       "      <td>-7.019</td>\n",
       "      <td>-10.58639</td>\n",
       "      <td>-10.75820</td>\n",
       "      <td>-10.8</td>\n",
       "      <td>1.0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>2-SORA_57_A</th>\n",
       "      <td>2-SORA_57</td>\n",
       "      <td>INACTIVE</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>c1cc(c(cc1)C(=O)N1C[C@@H](CC[C@H]1C)Oc1cc[nH+]...</td>\n",
       "      <td>NaN</td>\n",
       "      <td>30000.0</td>\n",
       "      <td>390.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>...</td>\n",
       "      <td>4.48</td>\n",
       "      <td>2.59</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>-7.769</td>\n",
       "      <td>-8.596</td>\n",
       "      <td>-8.16332</td>\n",
       "      <td>-9.49154</td>\n",
       "      <td>-9.4</td>\n",
       "      <td>0.0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>...</th>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>DORA_15_C</th>\n",
       "      <td>DORA_15</td>\n",
       "      <td>DORA</td>\n",
       "      <td>CHEMBL455136</td>\n",
       "      <td>23727689.0</td>\n",
       "      <td>Almorexant</td>\n",
       "      <td>c12c([C@@H](N(CC1)[C@@H](C(=O)NC)c1ccccc1)CCc1...</td>\n",
       "      <td>CNC(=O)[C@H](N1CCc2cc(OC)c(OC)cc2[C@@H]1CCc3cc...</td>\n",
       "      <td>13.0</td>\n",
       "      <td>8.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>...</td>\n",
       "      <td>1.11</td>\n",
       "      <td>0.90</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>-5.190</td>\n",
       "      <td>-5.382</td>\n",
       "      <td>-4.20017</td>\n",
       "      <td>-9.54520</td>\n",
       "      <td>-9.5</td>\n",
       "      <td>1.0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>DORA_20</th>\n",
       "      <td>DORA_20</td>\n",
       "      <td>DORA</td>\n",
       "      <td>CHEMBL3667549</td>\n",
       "      <td>1301005.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>[C@H]1(CCCN1S(=O)(=O)c1ccc(s1)Br)C(=O)Nc1cccc(...</td>\n",
       "      <td>CSc1cccc(NC(=O)[C@@H]2CCCN2S(=O)(=O)c3ccc(Br)s...</td>\n",
       "      <td>21.0</td>\n",
       "      <td>10.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>...</td>\n",
       "      <td>1.32</td>\n",
       "      <td>1.00</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>-6.862</td>\n",
       "      <td>-6.926</td>\n",
       "      <td>-5.52487</td>\n",
       "      <td>-8.47880</td>\n",
       "      <td>-8.7</td>\n",
       "      <td>1.0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>DORA_21</th>\n",
       "      <td>DORA_21</td>\n",
       "      <td>DORA</td>\n",
       "      <td>CHEMBL3667554</td>\n",
       "      <td>26719840.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>[C@H]1(CCCN1S(=O)(=O)c1ccc(cc1)OC)C(=O)Nc1cccc...</td>\n",
       "      <td>COc1ccc(cc1)S(=O)(=O)N2CCC[C@H]2C(=O)Nc3cccc(S...</td>\n",
       "      <td>31.0</td>\n",
       "      <td>7.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>...</td>\n",
       "      <td>1.49</td>\n",
       "      <td>0.85</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>-6.955</td>\n",
       "      <td>-7.061</td>\n",
       "      <td>-5.50000</td>\n",
       "      <td>-8.81092</td>\n",
       "      <td>-8.8</td>\n",
       "      <td>1.0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>DORA_22</th>\n",
       "      <td>DORA_22</td>\n",
       "      <td>DORA</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>[C@H]1(CCCN1S(=O)(=O)c1ccc(cc1)C)C(=O)Nc1cc(cc...</td>\n",
       "      <td>NaN</td>\n",
       "      <td>60.0</td>\n",
       "      <td>11.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>...</td>\n",
       "      <td>1.78</td>\n",
       "      <td>1.04</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>-7.689</td>\n",
       "      <td>-7.412</td>\n",
       "      <td>-6.67519</td>\n",
       "      <td>-9.29904</td>\n",
       "      <td>-9.2</td>\n",
       "      <td>1.0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>DORA_24_A</th>\n",
       "      <td>DORA_24</td>\n",
       "      <td>DORA</td>\n",
       "      <td>CHEMBL1830956</td>\n",
       "      <td>56670285.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>C1CN([C@@H](CC1)CCOc1cc(c(cc1)Cl)Cl)C(=O)c1ccc...</td>\n",
       "      <td>COc1cccc(c1)C(=O)N2CCCCC2CCOc3ccc(Cl)c(Cl)c3</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>6.90</td>\n",
       "      <td>...</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>0.84</td>\n",
       "      <td>0.80</td>\n",
       "      <td>-8.671</td>\n",
       "      <td>-7.599</td>\n",
       "      <td>-6.88486</td>\n",
       "      <td>-9.09619</td>\n",
       "      <td>-9.1</td>\n",
       "      <td>1.0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>DORA_24_B</th>\n",
       "      <td>DORA_24</td>\n",
       "      <td>DORA</td>\n",
       "      <td>CHEMBL1830956</td>\n",
       "      <td>56670285.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>C1CN([C@H](CC1)CCOc1cc(c(cc1)Cl)Cl)C(=O)c1cccc...</td>\n",
       "      <td>COc1cccc(c1)C(=O)N2CCCCC2CCOc3ccc(Cl)c(Cl)c3</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>6.90</td>\n",
       "      <td>...</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>0.84</td>\n",
       "      <td>0.80</td>\n",
       "      <td>-9.351</td>\n",
       "      <td>-8.253</td>\n",
       "      <td>-6.83930</td>\n",
       "      <td>-8.53202</td>\n",
       "      <td>-8.5</td>\n",
       "      <td>1.0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>DORA_25_A</th>\n",
       "      <td>DORA_25</td>\n",
       "      <td>DORA</td>\n",
       "      <td>CHEMBL1830959</td>\n",
       "      <td>10201185.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>C1CN([C@@H](CC1)CCOc1ccc(cc1)F)C(=O)c1ccccc1c1...</td>\n",
       "      <td>Fc1ccc(OCCC2CCCCN2C(=O)c3ccccc3c4ccccc4)cc1</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>8.30</td>\n",
       "      <td>...</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>0.92</td>\n",
       "      <td>0.89</td>\n",
       "      <td>-9.670</td>\n",
       "      <td>-8.167</td>\n",
       "      <td>-8.58280</td>\n",
       "      <td>-9.13305</td>\n",
       "      <td>-9.6</td>\n",
       "      <td>1.0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>DORA_25_B</th>\n",
       "      <td>DORA_25</td>\n",
       "      <td>DORA</td>\n",
       "      <td>CHEMBL1830959</td>\n",
       "      <td>10201185.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>C1CN([C@H](CC1)CCOc1ccc(cc1)F)C(=O)c1ccccc1c1c...</td>\n",
       "      <td>Fc1ccc(OCCC2CCCCN2C(=O)c3ccccc3c4ccccc4)cc1</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>8.30</td>\n",
       "      <td>...</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>0.92</td>\n",
       "      <td>0.89</td>\n",
       "      <td>-8.858</td>\n",
       "      <td>-8.777</td>\n",
       "      <td>-9.81595</td>\n",
       "      <td>-10.24676</td>\n",
       "      <td>-10.2</td>\n",
       "      <td>1.0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>DORA_26</th>\n",
       "      <td>DORA_26</td>\n",
       "      <td>DORA</td>\n",
       "      <td>CHEMBL1830963</td>\n",
       "      <td>56683775.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>C1CN([C@@H](CC1)CNC(=O)c1ccc(cc1)F)C(=O)c1cccc...</td>\n",
       "      <td>Fc1ccc(cc1)C(=O)NC[C@@H]2CCCCN2C(=O)c3ccccc3c4...</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>9.90</td>\n",
       "      <td>...</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>1.00</td>\n",
       "      <td>0.98</td>\n",
       "      <td>-8.826</td>\n",
       "      <td>-7.686</td>\n",
       "      <td>-8.46544</td>\n",
       "      <td>-10.45391</td>\n",
       "      <td>-10.5</td>\n",
       "      <td>1.0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>DORA_28</th>\n",
       "      <td>DORA_28</td>\n",
       "      <td>DORA</td>\n",
       "      <td>CHEMBL1272307</td>\n",
       "      <td>25195495.0</td>\n",
       "      <td>SB-649868|GSK649868</td>\n",
       "      <td>C1CN([C@@H](CC1)CNC(=O)c1c2c(ccc1)occ2)C(=O)c1...</td>\n",
       "      <td>Cc1nc(C(=O)N2CCCC[C@H]2CNC(=O)c3cccc4occc34)c(...</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>9.40</td>\n",
       "      <td>...</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>0.97</td>\n",
       "      <td>0.98</td>\n",
       "      <td>-9.497</td>\n",
       "      <td>-8.654</td>\n",
       "      <td>-10.20536</td>\n",
       "      <td>-10.52630</td>\n",
       "      <td>-10.3</td>\n",
       "      <td>1.0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>DORA_33</th>\n",
       "      <td>DORA_33</td>\n",
       "      <td>DORA</td>\n",
       "      <td>CHEMBL3597953</td>\n",
       "      <td>122184039.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>C1CN([C@@H](CC1)CCOc1ccc(cc1)F)C(=O)c1nc(sc1c1...</td>\n",
       "      <td>Cc1nc(C(=O)N2CCCC[C@H]2CCOc3ccc(F)cc3)c(s1)c4c...</td>\n",
       "      <td>12.0</td>\n",
       "      <td>14.0</td>\n",
       "      <td>0.06</td>\n",
       "      <td>...</td>\n",
       "      <td>1.08</td>\n",
       "      <td>1.15</td>\n",
       "      <td>-1.22</td>\n",
       "      <td>0.00</td>\n",
       "      <td>-8.579</td>\n",
       "      <td>-8.004</td>\n",
       "      <td>-5.89669</td>\n",
       "      <td>-9.97311</td>\n",
       "      <td>-10.0</td>\n",
       "      <td>1.0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>DORA_34</th>\n",
       "      <td>DORA_34</td>\n",
       "      <td>DORA</td>\n",
       "      <td>CHEMBL3770745</td>\n",
       "      <td>25204740.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>CCN(CCN(C)c1oc2c(n1)cccc2)C(=O)c1cc(ccc1n1nccn1)C</td>\n",
       "      <td>CCN(CCN(C)c1oc2ccccc2n1)C(=O)c3cc(C)ccc3n4nccn4</td>\n",
       "      <td>13.0</td>\n",
       "      <td>18.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>...</td>\n",
       "      <td>1.11</td>\n",
       "      <td>1.26</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>-8.032</td>\n",
       "      <td>-7.640</td>\n",
       "      <td>-7.88638</td>\n",
       "      <td>-9.47723</td>\n",
       "      <td>-9.6</td>\n",
       "      <td>1.0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>DORA_35</th>\n",
       "      <td>DORA_35</td>\n",
       "      <td>2-SORA</td>\n",
       "      <td>CHEMBL3586412</td>\n",
       "      <td>2796191.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>c1cc(cc2c1nc(s2)N1CCCN(CC1)C(=O)c1c(cccc1OC)OC)Cl</td>\n",
       "      <td>COc1cccc(OC)c1C(=O)N2CCCN(CC2)c3nc4ccc(Cl)cc4s3</td>\n",
       "      <td>630.0</td>\n",
       "      <td>98.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>...</td>\n",
       "      <td>2.80</td>\n",
       "      <td>1.99</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>-7.746</td>\n",
       "      <td>-8.368</td>\n",
       "      <td>-8.64923</td>\n",
       "      <td>-9.17953</td>\n",
       "      <td>-9.2</td>\n",
       "      <td>1.0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>DORA_36</th>\n",
       "      <td>DORA_36</td>\n",
       "      <td>DORA</td>\n",
       "      <td>CHEMBL469146</td>\n",
       "      <td>24882716.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>c1ccc2c(c1)cnc(n2)N1CCCN(CC1)C(=O)c1cc(ccc1n1n...</td>\n",
       "      <td>Cc1ccc(c(c1)C(=O)N2CCCN(CC2)c3ncc4ccccc4n3)n5n...</td>\n",
       "      <td>29.0</td>\n",
       "      <td>27.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>...</td>\n",
       "      <td>1.46</td>\n",
       "      <td>1.43</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>-8.106</td>\n",
       "      <td>-9.310</td>\n",
       "      <td>-9.42452</td>\n",
       "      <td>-10.66149</td>\n",
       "      <td>-10.7</td>\n",
       "      <td>1.0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>DORA_37_A</th>\n",
       "      <td>DORA_37</td>\n",
       "      <td>DORA</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>c1(ccc2c(c1)cnc(n2)N1CC[C@H]2N([C@H](C1)CC2)C(...</td>\n",
       "      <td>NaN</td>\n",
       "      <td>98.0</td>\n",
       "      <td>136.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>...</td>\n",
       "      <td>1.99</td>\n",
       "      <td>2.13</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>-8.329</td>\n",
       "      <td>-9.545</td>\n",
       "      <td>-9.90318</td>\n",
       "      <td>-10.60320</td>\n",
       "      <td>-10.6</td>\n",
       "      <td>1.0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>DORA_37_B</th>\n",
       "      <td>DORA_37</td>\n",
       "      <td>DORA</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>c1(ccc2c(c1)cnc(n2)N1CC[C@@H]2N([C@H](C1)CC2)C...</td>\n",
       "      <td>NaN</td>\n",
       "      <td>98.0</td>\n",
       "      <td>136.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>...</td>\n",
       "      <td>1.99</td>\n",
       "      <td>2.13</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>-6.952</td>\n",
       "      <td>-6.555</td>\n",
       "      <td>-8.72645</td>\n",
       "      <td>-10.50558</td>\n",
       "      <td>-10.5</td>\n",
       "      <td>1.0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>DORA_37_C</th>\n",
       "      <td>DORA_37</td>\n",
       "      <td>DORA</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>c1(ccc2c(c1)cnc(n2)N1CC[C@H]2N([C@@H](C1)CC2)C...</td>\n",
       "      <td>NaN</td>\n",
       "      <td>98.0</td>\n",
       "      <td>136.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>...</td>\n",
       "      <td>1.99</td>\n",
       "      <td>2.13</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>-8.331</td>\n",
       "      <td>-9.430</td>\n",
       "      <td>-9.39447</td>\n",
       "      <td>-10.78657</td>\n",
       "      <td>-10.5</td>\n",
       "      <td>1.0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>DORA_37_D</th>\n",
       "      <td>DORA_37</td>\n",
       "      <td>DORA</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>c1(ccc2c(c1)cnc(n2)N1CC[C@H]2N([C@@H](C1)CC2)C...</td>\n",
       "      <td>NaN</td>\n",
       "      <td>98.0</td>\n",
       "      <td>136.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>...</td>\n",
       "      <td>1.99</td>\n",
       "      <td>2.13</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>-8.331</td>\n",
       "      <td>-9.430</td>\n",
       "      <td>-9.39447</td>\n",
       "      <td>-11.77609</td>\n",
       "      <td>-11.8</td>\n",
       "      <td>1.0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>DORA_38</th>\n",
       "      <td>DORA_38</td>\n",
       "      <td>DORA</td>\n",
       "      <td>CHEMBL1083358</td>\n",
       "      <td>24808514.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>c1(ccc2c(c1)cnc(n2)N1CC[C@H](N(CC1)C(=O)c1cccc...</td>\n",
       "      <td>C[C@@H]1CCN(CCN1C(=O)c2ccccc2n3nccn3)c4ncc5cc(...</td>\n",
       "      <td>27.0</td>\n",
       "      <td>27.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>...</td>\n",
       "      <td>1.43</td>\n",
       "      <td>1.43</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>-8.577</td>\n",
       "      <td>-9.872</td>\n",
       "      <td>-11.05005</td>\n",
       "      <td>-10.83014</td>\n",
       "      <td>-10.8</td>\n",
       "      <td>1.0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>DORA_39</th>\n",
       "      <td>DORA_39</td>\n",
       "      <td>DORA</td>\n",
       "      <td>CHEMBL1083659</td>\n",
       "      <td>24965990.0</td>\n",
       "      <td>SUVOREXANT|MK-4305</td>\n",
       "      <td>c1(ccc2c(c1)nc(o2)N1CC[C@H](N(CC1)C(=O)c1cc(cc...</td>\n",
       "      <td>C[C@@H]1CCN(CCN1C(=O)c2cc(C)ccc2n3nccn3)c4oc5c...</td>\n",
       "      <td>50.0</td>\n",
       "      <td>56.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>...</td>\n",
       "      <td>1.70</td>\n",
       "      <td>1.75</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>-8.543</td>\n",
       "      <td>-9.607</td>\n",
       "      <td>-11.35657</td>\n",
       "      <td>-10.76667</td>\n",
       "      <td>-10.8</td>\n",
       "      <td>1.0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>DORA_56</th>\n",
       "      <td>DORA_56</td>\n",
       "      <td>DORA</td>\n",
       "      <td>CHEMBL3394829</td>\n",
       "      <td>45259003.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>c1cc(c(cc1)C(=O)N1C[C@@H](CC[C@H]1C)Oc1nccc2c1...</td>\n",
       "      <td>C[C@@H]1CC[C@H](CN1C(=O)c2ccccc2n3nccn3)Oc4ncc...</td>\n",
       "      <td>33.0</td>\n",
       "      <td>25.0</td>\n",
       "      <td>11.00</td>\n",
       "      <td>...</td>\n",
       "      <td>1.52</td>\n",
       "      <td>1.40</td>\n",
       "      <td>1.04</td>\n",
       "      <td>-0.52</td>\n",
       "      <td>-8.399</td>\n",
       "      <td>-8.760</td>\n",
       "      <td>-9.60858</td>\n",
       "      <td>-11.11799</td>\n",
       "      <td>-11.1</td>\n",
       "      <td>1.0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>DORA_70</th>\n",
       "      <td>DORA_70</td>\n",
       "      <td>DORA</td>\n",
       "      <td>CHEMBL3740099</td>\n",
       "      <td>72707143.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>c1c(c(c(cc1F)F)CN1c2ncccc2S(=O)(=O)N(C1=O)c1cc...</td>\n",
       "      <td>COc1cc(cnc1OC)N2C(=O)N(Cc3c(F)cc(F)cc3F)c4nccc...</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>...</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>-6.239</td>\n",
       "      <td>-6.804</td>\n",
       "      <td>-7.60250</td>\n",
       "      <td>-9.30130</td>\n",
       "      <td>-9.3</td>\n",
       "      <td>1.0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>DORA_71</th>\n",
       "      <td>DORA_71</td>\n",
       "      <td>DORA</td>\n",
       "      <td>CHEMBL3545367</td>\n",
       "      <td>56944144.0</td>\n",
       "      <td>E2006|LEMBOREXANT</td>\n",
       "      <td>n1cc(c(nc1C)C)OC[C@]1([C@H](C1)C(=O)Nc1ccc(cn1...</td>\n",
       "      <td>Cc1ncc(OC[C@]2(C[C@H]2C(=O)Nc3ccc(F)cn3)c4cccc...</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>5.70</td>\n",
       "      <td>...</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>0.76</td>\n",
       "      <td>0.48</td>\n",
       "      <td>-7.491</td>\n",
       "      <td>-7.568</td>\n",
       "      <td>-5.89183</td>\n",
       "      <td>-10.35206</td>\n",
       "      <td>-10.3</td>\n",
       "      <td>1.0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>DORA_7_A</th>\n",
       "      <td>DORA_7</td>\n",
       "      <td>DORA</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>c1ccc(NC(=O)N([C@@H]2c3nc4cccc(c4c(=O)n3CC2)C(...</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>...</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>-9.753</td>\n",
       "      <td>-8.902</td>\n",
       "      <td>-9.58829</td>\n",
       "      <td>-11.13765</td>\n",
       "      <td>-11.1</td>\n",
       "      <td>1.0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>DORA_7_B</th>\n",
       "      <td>DORA_7</td>\n",
       "      <td>DORA</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>c1ccc(NC(=O)N([C@H]2c3nc4cccc(c4c(=O)n3CC2)C(F...</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>...</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>-7.698</td>\n",
       "      <td>-7.558</td>\n",
       "      <td>-9.50445</td>\n",
       "      <td>-10.62660</td>\n",
       "      <td>-10.6</td>\n",
       "      <td>1.0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>DORA_8_A</th>\n",
       "      <td>DORA_8</td>\n",
       "      <td>DORA</td>\n",
       "      <td>CHEMBL429848</td>\n",
       "      <td>11960895.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>c1cc(ccc1)c1c(NC(=O)[C@H]2N(CCC2)C(=O)CSc2nc3c...</td>\n",
       "      <td>Cn1c(SCC(=O)N2CCC[C@H]2C(=O)Nc3ccccc3c4ccccc4)...</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>3.00</td>\n",
       "      <td>...</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>0.48</td>\n",
       "      <td>-0.70</td>\n",
       "      <td>-9.062</td>\n",
       "      <td>-8.323</td>\n",
       "      <td>-9.24871</td>\n",
       "      <td>-11.22058</td>\n",
       "      <td>-11.1</td>\n",
       "      <td>1.0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>DORA_8_B</th>\n",
       "      <td>DORA_8</td>\n",
       "      <td>DORA</td>\n",
       "      <td>CHEMBL429848</td>\n",
       "      <td>11960895.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>c1cc(ccc1)c1c(NC(=O)[C@H]2N(CCC2)C(=O)CSc2[nH+...</td>\n",
       "      <td>Cn1c(SCC(=O)N2CCC[C@H]2C(=O)Nc3ccccc3c4ccccc4)...</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>3.00</td>\n",
       "      <td>...</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>0.48</td>\n",
       "      <td>-0.70</td>\n",
       "      <td>-6.672</td>\n",
       "      <td>-7.630</td>\n",
       "      <td>-6.75233</td>\n",
       "      <td>-11.31552</td>\n",
       "      <td>-11.3</td>\n",
       "      <td>1.0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>DORA_9</th>\n",
       "      <td>DORA_9</td>\n",
       "      <td>DORA</td>\n",
       "      <td>CHEMBL454125</td>\n",
       "      <td>16752731.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>c1c(c(cc(c1)S(=O)(=O)N(c1c(ccc(c1)N(C)C)Cl)CC(...</td>\n",
       "      <td>CCN(Cc1cc(C)n(C)n1)C(=O)CN(c2cc(ccc2Cl)N(C)C)S...</td>\n",
       "      <td>6.0</td>\n",
       "      <td>4.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>...</td>\n",
       "      <td>0.78</td>\n",
       "      <td>0.60</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>-7.824</td>\n",
       "      <td>-9.303</td>\n",
       "      <td>-3.97433</td>\n",
       "      <td>-8.73775</td>\n",
       "      <td>-8.7</td>\n",
       "      <td>1.0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>Filorexant_50</th>\n",
       "      <td>Filorexant_50</td>\n",
       "      <td>DORA</td>\n",
       "      <td>CHEMBL2107822</td>\n",
       "      <td>25128145.0</td>\n",
       "      <td>FILOREXANT</td>\n",
       "      <td>Cc1ccc(c(c1)C(=O)N1C[C@@H](CC[C@H]1C)COc1ncc(c...</td>\n",
       "      <td>C[C@@H]1CC[C@@H](COc2ccc(F)cn2)CN1C(=O)c3cc(C)...</td>\n",
       "      <td>11.0</td>\n",
       "      <td>11.0</td>\n",
       "      <td>2.20</td>\n",
       "      <td>...</td>\n",
       "      <td>1.04</td>\n",
       "      <td>1.04</td>\n",
       "      <td>NaN</td>\n",
       "      <td>-0.52</td>\n",
       "      <td>-9.175</td>\n",
       "      <td>-9.273</td>\n",
       "      <td>-7.95011</td>\n",
       "      <td>-10.32812</td>\n",
       "      <td>-10.3</td>\n",
       "      <td>1.0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>ORA-74</th>\n",
       "      <td>ORA-74</td>\n",
       "      <td>DORA</td>\n",
       "      <td>CHEMBL3398482</td>\n",
       "      <td>57389637.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>c1c(c(ccc1)C(=O)N(CCn1nc(cc1)c1ncc(cc1)F)CC)n1...</td>\n",
       "      <td>CCN(CCn1ccc(n1)c2ccc(F)cn2)C(=O)c3ccccc3n4nccn4</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>...</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>-8.008</td>\n",
       "      <td>-8.374</td>\n",
       "      <td>-8.03789</td>\n",
       "      <td>-9.70245</td>\n",
       "      <td>-9.5</td>\n",
       "      <td>1.0</td>\n",
       "    </tr>\n",
       "  </tbody>\n",
       "</table>\n",
       "<p>133 rows × 21 columns</p>\n",
       "</div>"
      ],
      "text/plain": [
       "                                        NAME  LIG_TYPE       CHEMBLID  \\\n",
       "1-SORA-Nalfurafine-71  1-SORA-Nalfurafine-71    1-SORA            NaN   \n",
       "1-SORA_1                            1-SORA_1    1-SORA   CHEMBL291536   \n",
       "1-SORA_10_A                        1-SORA_10    1-SORA   CHEMBL490489   \n",
       "1-SORA_10_B                        1-SORA_10    1-SORA   CHEMBL490489   \n",
       "1-SORA_10_C                        1-SORA_10    1-SORA   CHEMBL490489   \n",
       "1-SORA_10_D                        1-SORA_10    1-SORA   CHEMBL490489   \n",
       "1-SORA_10_E                        1-SORA_10    1-SORA   CHEMBL490489   \n",
       "1-SORA_10_F                        1-SORA_10    1-SORA   CHEMBL490489   \n",
       "1-SORA_2_A                          1-SORA_2    1-SORA  CHEMBL1334465   \n",
       "1-SORA_2_B                          1-SORA_2    1-SORA  CHEMBL1334465   \n",
       "1-SORA_3                            1-SORA_3    1-SORA  CHEMBL2110363   \n",
       "1-SORA_51_A                        1-SORA_51    1-SORA  CHEMBL2413367   \n",
       "1-SORA_51_B                        1-SORA_51    1-SORA  CHEMBL2413367   \n",
       "1-SORA_51_C                        1-SORA_51    1-SORA  CHEMBL2413367   \n",
       "1-SORA_54                          1-SORA_54    1-SORA  CHEMBL3394848   \n",
       "15-Met_16                          15-Met_16      DORA  CHEMBL3542208   \n",
       "15-Met_17_A                        15-Met_17      DORA  CHEMBL3542244   \n",
       "15-Met_17_B                        15-Met_17      DORA  CHEMBL3542244   \n",
       "15-Met_18                          15-Met_18      DORA  CHEMBL3542266   \n",
       "15-Met_19_A                        15-Met_19      DORA  CHEMBL3542339   \n",
       "15-Met_19_B                        15-Met_19      DORA  CHEMBL3542339   \n",
       "15-Met_19_C                        15-Met_19      DORA  CHEMBL3542339   \n",
       "15-Met_19_D                        15-Met_19      DORA  CHEMBL3542339   \n",
       "15-Met_19_E                        15-Met_19      DORA  CHEMBL3542339   \n",
       "2-SORA_52                          2-SORA_52    2-SORA  CHEMBL3622324   \n",
       "2-SORA_53_A                        2-SORA_53    2-SORA  CHEMBL3394842   \n",
       "2-SORA_53_B                        2-SORA_53    2-SORA  CHEMBL3394841   \n",
       "2-SORA_55_A                        2-SORA_55    2-SORA  CHEMBL3394832   \n",
       "2-SORA_55_B                        2-SORA_55    2-SORA  CHEMBL3394832   \n",
       "2-SORA_57_A                        2-SORA_57  INACTIVE            NaN   \n",
       "...                                      ...       ...            ...   \n",
       "DORA_15_C                            DORA_15      DORA   CHEMBL455136   \n",
       "DORA_20                              DORA_20      DORA  CHEMBL3667549   \n",
       "DORA_21                              DORA_21      DORA  CHEMBL3667554   \n",
       "DORA_22                              DORA_22      DORA            NaN   \n",
       "DORA_24_A                            DORA_24      DORA  CHEMBL1830956   \n",
       "DORA_24_B                            DORA_24      DORA  CHEMBL1830956   \n",
       "DORA_25_A                            DORA_25      DORA  CHEMBL1830959   \n",
       "DORA_25_B                            DORA_25      DORA  CHEMBL1830959   \n",
       "DORA_26                              DORA_26      DORA  CHEMBL1830963   \n",
       "DORA_28                              DORA_28      DORA  CHEMBL1272307   \n",
       "DORA_33                              DORA_33      DORA  CHEMBL3597953   \n",
       "DORA_34                              DORA_34      DORA  CHEMBL3770745   \n",
       "DORA_35                              DORA_35    2-SORA  CHEMBL3586412   \n",
       "DORA_36                              DORA_36      DORA   CHEMBL469146   \n",
       "DORA_37_A                            DORA_37      DORA            NaN   \n",
       "DORA_37_B                            DORA_37      DORA            NaN   \n",
       "DORA_37_C                            DORA_37      DORA            NaN   \n",
       "DORA_37_D                            DORA_37      DORA            NaN   \n",
       "DORA_38                              DORA_38      DORA  CHEMBL1083358   \n",
       "DORA_39                              DORA_39      DORA  CHEMBL1083659   \n",
       "DORA_56                              DORA_56      DORA  CHEMBL3394829   \n",
       "DORA_70                              DORA_70      DORA  CHEMBL3740099   \n",
       "DORA_71                              DORA_71      DORA  CHEMBL3545367   \n",
       "DORA_7_A                              DORA_7      DORA            NaN   \n",
       "DORA_7_B                              DORA_7      DORA            NaN   \n",
       "DORA_8_A                              DORA_8      DORA   CHEMBL429848   \n",
       "DORA_8_B                              DORA_8      DORA   CHEMBL429848   \n",
       "DORA_9                                DORA_9      DORA   CHEMBL454125   \n",
       "Filorexant_50                  Filorexant_50      DORA  CHEMBL2107822   \n",
       "ORA-74                                ORA-74      DORA  CHEMBL3398482   \n",
       "\n",
       "                       PUBCHEM_CID               SYNONYMS  \\\n",
       "1-SORA-Nalfurafine-71          NaN                    NaN   \n",
       "1-SORA_1                 6604926.0  SB-334867-A|SB-334867   \n",
       "1-SORA_10_A             10278102.0                    NaN   \n",
       "1-SORA_10_B             10278102.0                    NaN   \n",
       "1-SORA_10_C             10278102.0                    NaN   \n",
       "1-SORA_10_D             10278102.0                    NaN   \n",
       "1-SORA_10_E             10278102.0                    NaN   \n",
       "1-SORA_10_F             10278102.0                    NaN   \n",
       "1-SORA_2_A               4331799.0              SB-408124   \n",
       "1-SORA_2_B               4331799.0              SB-408124   \n",
       "1-SORA_3                10204153.0              SB-674042   \n",
       "1-SORA_51_A             54765113.0                    NaN   \n",
       "1-SORA_51_B             54765113.0                    NaN   \n",
       "1-SORA_51_C             54765113.0                    NaN   \n",
       "1-SORA_54               77107594.0                    NaN   \n",
       "15-Met_16              102128903.0                    NaN   \n",
       "15-Met_17_A             44133419.0                    NaN   \n",
       "15-Met_17_B             44133419.0                    NaN   \n",
       "15-Met_18              118753420.0                    NaN   \n",
       "15-Met_19_A            102128904.0                    NaN   \n",
       "15-Met_19_B            102128904.0                    NaN   \n",
       "15-Met_19_C            102128904.0                    NaN   \n",
       "15-Met_19_D            102128904.0                    NaN   \n",
       "15-Met_19_E            102128904.0                    NaN   \n",
       "2-SORA_52              122191740.0                    NaN   \n",
       "2-SORA_53_A             46212134.0                    NaN   \n",
       "2-SORA_53_B             46212185.0                    NaN   \n",
       "2-SORA_55_A             46211956.0                    NaN   \n",
       "2-SORA_55_B             46211957.0                    NaN   \n",
       "2-SORA_57_A                    NaN                    NaN   \n",
       "...                            ...                    ...   \n",
       "DORA_15_C               23727689.0             Almorexant   \n",
       "DORA_20                  1301005.0                    NaN   \n",
       "DORA_21                 26719840.0                    NaN   \n",
       "DORA_22                        NaN                    NaN   \n",
       "DORA_24_A               56670285.0                    NaN   \n",
       "DORA_24_B               56670285.0                    NaN   \n",
       "DORA_25_A               10201185.0                    NaN   \n",
       "DORA_25_B               10201185.0                    NaN   \n",
       "DORA_26                 56683775.0                    NaN   \n",
       "DORA_28                 25195495.0    SB-649868|GSK649868   \n",
       "DORA_33                122184039.0                    NaN   \n",
       "DORA_34                 25204740.0                    NaN   \n",
       "DORA_35                  2796191.0                    NaN   \n",
       "DORA_36                 24882716.0                    NaN   \n",
       "DORA_37_A                      NaN                    NaN   \n",
       "DORA_37_B                      NaN                    NaN   \n",
       "DORA_37_C                      NaN                    NaN   \n",
       "DORA_37_D                      NaN                    NaN   \n",
       "DORA_38                 24808514.0                    NaN   \n",
       "DORA_39                 24965990.0     SUVOREXANT|MK-4305   \n",
       "DORA_56                 45259003.0                    NaN   \n",
       "DORA_70                 72707143.0                    NaN   \n",
       "DORA_71                 56944144.0      E2006|LEMBOREXANT   \n",
       "DORA_7_A                       NaN                    NaN   \n",
       "DORA_7_B                       NaN                    NaN   \n",
       "DORA_8_A                11960895.0                    NaN   \n",
       "DORA_8_B                11960895.0                    NaN   \n",
       "DORA_9                  16752731.0                    NaN   \n",
       "Filorexant_50           25128145.0             FILOREXANT   \n",
       "ORA-74                  57389637.0                    NaN   \n",
       "\n",
       "                                                          LIGPREP_SMILES  \\\n",
       "1-SORA-Nalfurafine-71  c1(ccccc1S(=O)(=O)N1[C@@H]2Cc3c4[C@@]5([C@]2(C...   \n",
       "1-SORA_1                       c12cc(ccc1nc(o2)C)NC(=O)Nc1c2c(ncc1)cccn2   \n",
       "1-SORA_10_A            c1c(c(cc2c1CCN([C@H]2Cc1cc(c(cc1)OC)OC)CC(=O)N...   \n",
       "1-SORA_10_B            c1c(c(cc2c1CCN([C@@H]2Cc1cc(c(cc1)OC)OC)CC(=O)...   \n",
       "1-SORA_10_C            c1c(c(cc2c1CC[N@H+]([C@H]2Cc1cc(c(cc1)OC)OC)CC...   \n",
       "1-SORA_10_D            c1c(c(cc2c1CC[N@H+]([C@@H]2Cc1cc(c(cc1)OC)OC)C...   \n",
       "1-SORA_10_E            c1c(c(cc2c1CC[N@@H+]([C@H]2Cc1cc(c(cc1)OC)OC)C...   \n",
       "1-SORA_10_F            c1c(c(cc2c1CC[N@@H+]([C@@H]2Cc1cc(c(cc1)OC)OC)...   \n",
       "1-SORA_2_A               c1cc(ccc1N(C)C)NC(=O)Nc1c2c(nc(c1)C)c(cc(c2)F)F   \n",
       "1-SORA_2_B             c1cc(ccc1[NH+](C)C)NC(=O)Nc1c2c(nc(c1)C)c(cc(c...   \n",
       "1-SORA_3               c1cc(ccc1)c1nnc(o1)C[C@H]1N(CCC1)C(=O)c1nc(sc1...   \n",
       "1-SORA_51_A            c1(cc2c(cc1OC)CC[N@@H+]([C@H]2Cc1cc(c(cc1)OC)O...   \n",
       "1-SORA_51_B            c1(cc2c(cc1OC)CC[N@H+]([C@H]2Cc1cc(c(cc1)OC)OC...   \n",
       "1-SORA_51_C            c1(cc2c(cc1OC)CCN([C@H]2Cc1cc(c(cc1)OC)OC)[C@@...   \n",
       "1-SORA_54              c1cc(c(cc1)C(=O)N1C[C@@H](C(CC1)(F)F)Oc1nc2c(c...   \n",
       "15-Met_16              c1([n+](ccc2c1cc(c(c2)OC)OC)[C@@H](C(=O)NC)c1c...   \n",
       "15-Met_17_A            [C@H]1([NH2+]CCc2c1cc(c(c2)OC)OC)CCc1ccc(cc1)C...   \n",
       "15-Met_17_B             [C@H]1(NCCc2c1cc(c(c2)OC)OC)CCc1ccc(cc1)C(F)(F)F   \n",
       "15-Met_18              c1([n+](ccc2c1cc(c(c2)O)OC)[C@@H](C(=O)NC)c1cc...   \n",
       "15-Met_19_A            [C@H]1([N@H+](CCc2c1cc(c(c2)OC)O)[C@@H](C(=O)N...   \n",
       "15-Met_19_B            [C@H]1([N@@H+](CCc2c1cc(c(c2)OC)O)[C@@H](C(=O)...   \n",
       "15-Met_19_C            [C@H]1(N(CCc2c1cc(c(c2)OC)O)[C@@H](C(=O)NC)c1c...   \n",
       "15-Met_19_D            [C@H]1([N@H+](CCc2c1cc(c(c2)OC)[O-])[C@@H](C(=...   \n",
       "15-Met_19_E            [C@H]1([N@@H+](CCc2c1cc(c(c2)OC)[O-])[C@@H](C(...   \n",
       "2-SORA_52              c1nc(nc(c1Cl)N1CC[C@H](N(CC1)C(=O)c1ccccc1n1nc...   \n",
       "2-SORA_53_A            c1cc(c(cc1)C(=O)N1C[C@@H](CC[C@H]1C)Oc1ccnc2c1...   \n",
       "2-SORA_53_B            c1cc(c(cc1)C(=O)N1C[C@@H](CC[C@H]1C)Oc1cc[nH+]...   \n",
       "2-SORA_55_A            c1cc(c(cc1)C(=O)N1C[C@@H](CC[C@H]1C)Oc1cc[nH+]...   \n",
       "2-SORA_55_B            c1cc(c(cc1)C(=O)N1C[C@@H](CC[C@H]1C)Oc1ccnc2c1...   \n",
       "2-SORA_57_A            c1cc(c(cc1)C(=O)N1C[C@@H](CC[C@H]1C)Oc1cc[nH+]...   \n",
       "...                                                                  ...   \n",
       "DORA_15_C              c12c([C@@H](N(CC1)[C@@H](C(=O)NC)c1ccccc1)CCc1...   \n",
       "DORA_20                [C@H]1(CCCN1S(=O)(=O)c1ccc(s1)Br)C(=O)Nc1cccc(...   \n",
       "DORA_21                [C@H]1(CCCN1S(=O)(=O)c1ccc(cc1)OC)C(=O)Nc1cccc...   \n",
       "DORA_22                [C@H]1(CCCN1S(=O)(=O)c1ccc(cc1)C)C(=O)Nc1cc(cc...   \n",
       "DORA_24_A              C1CN([C@@H](CC1)CCOc1cc(c(cc1)Cl)Cl)C(=O)c1ccc...   \n",
       "DORA_24_B              C1CN([C@H](CC1)CCOc1cc(c(cc1)Cl)Cl)C(=O)c1cccc...   \n",
       "DORA_25_A              C1CN([C@@H](CC1)CCOc1ccc(cc1)F)C(=O)c1ccccc1c1...   \n",
       "DORA_25_B              C1CN([C@H](CC1)CCOc1ccc(cc1)F)C(=O)c1ccccc1c1c...   \n",
       "DORA_26                C1CN([C@@H](CC1)CNC(=O)c1ccc(cc1)F)C(=O)c1cccc...   \n",
       "DORA_28                C1CN([C@@H](CC1)CNC(=O)c1c2c(ccc1)occ2)C(=O)c1...   \n",
       "DORA_33                C1CN([C@@H](CC1)CCOc1ccc(cc1)F)C(=O)c1nc(sc1c1...   \n",
       "DORA_34                CCN(CCN(C)c1oc2c(n1)cccc2)C(=O)c1cc(ccc1n1nccn1)C   \n",
       "DORA_35                c1cc(cc2c1nc(s2)N1CCCN(CC1)C(=O)c1c(cccc1OC)OC)Cl   \n",
       "DORA_36                c1ccc2c(c1)cnc(n2)N1CCCN(CC1)C(=O)c1cc(ccc1n1n...   \n",
       "DORA_37_A              c1(ccc2c(c1)cnc(n2)N1CC[C@H]2N([C@H](C1)CC2)C(...   \n",
       "DORA_37_B              c1(ccc2c(c1)cnc(n2)N1CC[C@@H]2N([C@H](C1)CC2)C...   \n",
       "DORA_37_C              c1(ccc2c(c1)cnc(n2)N1CC[C@H]2N([C@@H](C1)CC2)C...   \n",
       "DORA_37_D              c1(ccc2c(c1)cnc(n2)N1CC[C@H]2N([C@@H](C1)CC2)C...   \n",
       "DORA_38                c1(ccc2c(c1)cnc(n2)N1CC[C@H](N(CC1)C(=O)c1cccc...   \n",
       "DORA_39                c1(ccc2c(c1)nc(o2)N1CC[C@H](N(CC1)C(=O)c1cc(cc...   \n",
       "DORA_56                c1cc(c(cc1)C(=O)N1C[C@@H](CC[C@H]1C)Oc1nccc2c1...   \n",
       "DORA_70                c1c(c(c(cc1F)F)CN1c2ncccc2S(=O)(=O)N(C1=O)c1cc...   \n",
       "DORA_71                n1cc(c(nc1C)C)OC[C@]1([C@H](C1)C(=O)Nc1ccc(cn1...   \n",
       "DORA_7_A               c1ccc(NC(=O)N([C@@H]2c3nc4cccc(c4c(=O)n3CC2)C(...   \n",
       "DORA_7_B               c1ccc(NC(=O)N([C@H]2c3nc4cccc(c4c(=O)n3CC2)C(F...   \n",
       "DORA_8_A               c1cc(ccc1)c1c(NC(=O)[C@H]2N(CCC2)C(=O)CSc2nc3c...   \n",
       "DORA_8_B               c1cc(ccc1)c1c(NC(=O)[C@H]2N(CCC2)C(=O)CSc2[nH+...   \n",
       "DORA_9                 c1c(c(cc(c1)S(=O)(=O)N(c1c(ccc(c1)N(C)C)Cl)CC(...   \n",
       "Filorexant_50          Cc1ccc(c(c1)C(=O)N1C[C@@H](CC[C@H]1C)COc1ncc(c...   \n",
       "ORA-74                 c1c(c(ccc1)C(=O)N(CCn1nc(cc1)c1ncc(cc1)F)CC)n1...   \n",
       "\n",
       "                                                        CANONICAL_SMILES  \\\n",
       "1-SORA-Nalfurafine-71                                                NaN   \n",
       "1-SORA_1                           Cc1oc2cc(NC(=O)Nc3ccnc4cccnc34)ccc2n1   \n",
       "1-SORA_10_A            COc1ccc(CC2N(CC(=O)NCc3ccccc3)CCc4cc(OC)c(OC)c...   \n",
       "1-SORA_10_B            COc1ccc(CC2N(CC(=O)NCc3ccccc3)CCc4cc(OC)c(OC)c...   \n",
       "1-SORA_10_C            COc1ccc(CC2N(CC(=O)NCc3ccccc3)CCc4cc(OC)c(OC)c...   \n",
       "1-SORA_10_D            COc1ccc(CC2N(CC(=O)NCc3ccccc3)CCc4cc(OC)c(OC)c...   \n",
       "1-SORA_10_E            COc1ccc(CC2N(CC(=O)NCc3ccccc3)CCc4cc(OC)c(OC)c...   \n",
       "1-SORA_10_F            COc1ccc(CC2N(CC(=O)NCc3ccccc3)CCc4cc(OC)c(OC)c...   \n",
       "1-SORA_2_A                 CN(C)c1ccc(NC(=O)Nc2cc(C)nc3c(F)cc(F)cc23)cc1   \n",
       "1-SORA_2_B                 CN(C)c1ccc(NC(=O)Nc2cc(C)nc3c(F)cc(F)cc23)cc1   \n",
       "1-SORA_3               Cc1nc(C(=O)N2CCC[C@H]2Cc3oc(nn3)c4ccccc4)c(s1)...   \n",
       "1-SORA_51_A            COc1ccc(C[C@@H]2N(CCc3cc(OC)c(OC)cc23)[C@@H](C...   \n",
       "1-SORA_51_B            COc1ccc(C[C@@H]2N(CCc3cc(OC)c(OC)cc23)[C@@H](C...   \n",
       "1-SORA_51_C            COc1ccc(C[C@@H]2N(CCc3cc(OC)c(OC)cc23)[C@@H](C...   \n",
       "1-SORA_54              FC1(F)CCN(C[C@@H]1Oc2ccc3ccccc3n2)C(=O)c4ccccc...   \n",
       "15-Met_16              CNC(=O)[C@@H](c1ccccc1)[n+]2ccc3cc(OC)c(OC)cc3...   \n",
       "15-Met_17_A                COc1cc2CCN[C@@H](CCc3ccc(cc3)C(F)(F)F)c2cc1OC   \n",
       "15-Met_17_B                COc1cc2CCN[C@@H](CCc3ccc(cc3)C(F)(F)F)c2cc1OC   \n",
       "15-Met_18              CNC(=O)[C@@H](c1ccccc1)[n+]2ccc3cc(O)c(OC)cc3c...   \n",
       "15-Met_19_A            CNC(=O)[C@H](N1CCc2cc(OC)c(O)cc2[C@@H]1CCc3ccc...   \n",
       "15-Met_19_B            CNC(=O)[C@H](N1CCc2cc(OC)c(O)cc2[C@@H]1CCc3ccc...   \n",
       "15-Met_19_C            CNC(=O)[C@H](N1CCc2cc(OC)c(O)cc2[C@@H]1CCc3ccc...   \n",
       "15-Met_19_D            CNC(=O)[C@H](N1CCc2cc(OC)c(O)cc2[C@@H]1CCc3ccc...   \n",
       "15-Met_19_E            CNC(=O)[C@H](N1CCc2cc(OC)c(O)cc2[C@@H]1CCc3ccc...   \n",
       "2-SORA_52              C[C@@H]1CCN(CCN1C(=O)c2ccccc2n3nccn3)c4nc(C)nc...   \n",
       "2-SORA_53_A            C[C@@H]1CC[C@H](CN1C(=O)c2ccccc2n3nccn3)Oc4ccn...   \n",
       "2-SORA_53_B            CC1CCC(CN1C(=O)c2ccccc2n3nccn3)Oc4ccnc5c(F)cccc45   \n",
       "2-SORA_55_A               CC1CCC(CN1C(=O)c2ccccc2n3nccn3)Oc4ccnc5ccccc45   \n",
       "2-SORA_55_B               CC1CCC(CN1C(=O)c2ccccc2n3nccn3)Oc4ccnc5ccccc45   \n",
       "2-SORA_57_A                                                          NaN   \n",
       "...                                                                  ...   \n",
       "DORA_15_C              CNC(=O)[C@H](N1CCc2cc(OC)c(OC)cc2[C@@H]1CCc3cc...   \n",
       "DORA_20                CSc1cccc(NC(=O)[C@@H]2CCCN2S(=O)(=O)c3ccc(Br)s...   \n",
       "DORA_21                COc1ccc(cc1)S(=O)(=O)N2CCC[C@H]2C(=O)Nc3cccc(S...   \n",
       "DORA_22                                                              NaN   \n",
       "DORA_24_A                   COc1cccc(c1)C(=O)N2CCCCC2CCOc3ccc(Cl)c(Cl)c3   \n",
       "DORA_24_B                   COc1cccc(c1)C(=O)N2CCCCC2CCOc3ccc(Cl)c(Cl)c3   \n",
       "DORA_25_A                    Fc1ccc(OCCC2CCCCN2C(=O)c3ccccc3c4ccccc4)cc1   \n",
       "DORA_25_B                    Fc1ccc(OCCC2CCCCN2C(=O)c3ccccc3c4ccccc4)cc1   \n",
       "DORA_26                Fc1ccc(cc1)C(=O)NC[C@@H]2CCCCN2C(=O)c3ccccc3c4...   \n",
       "DORA_28                Cc1nc(C(=O)N2CCCC[C@H]2CNC(=O)c3cccc4occc34)c(...   \n",
       "DORA_33                Cc1nc(C(=O)N2CCCC[C@H]2CCOc3ccc(F)cc3)c(s1)c4c...   \n",
       "DORA_34                  CCN(CCN(C)c1oc2ccccc2n1)C(=O)c3cc(C)ccc3n4nccn4   \n",
       "DORA_35                  COc1cccc(OC)c1C(=O)N2CCCN(CC2)c3nc4ccc(Cl)cc4s3   \n",
       "DORA_36                Cc1ccc(c(c1)C(=O)N2CCCN(CC2)c3ncc4ccccc4n3)n5n...   \n",
       "DORA_37_A                                                            NaN   \n",
       "DORA_37_B                                                            NaN   \n",
       "DORA_37_C                                                            NaN   \n",
       "DORA_37_D                                                            NaN   \n",
       "DORA_38                C[C@@H]1CCN(CCN1C(=O)c2ccccc2n3nccn3)c4ncc5cc(...   \n",
       "DORA_39                C[C@@H]1CCN(CCN1C(=O)c2cc(C)ccc2n3nccn3)c4oc5c...   \n",
       "DORA_56                C[C@@H]1CC[C@H](CN1C(=O)c2ccccc2n3nccn3)Oc4ncc...   \n",
       "DORA_70                COc1cc(cnc1OC)N2C(=O)N(Cc3c(F)cc(F)cc3F)c4nccc...   \n",
       "DORA_71                Cc1ncc(OC[C@]2(C[C@H]2C(=O)Nc3ccc(F)cn3)c4cccc...   \n",
       "DORA_7_A                                                             NaN   \n",
       "DORA_7_B                                                             NaN   \n",
       "DORA_8_A               Cn1c(SCC(=O)N2CCC[C@H]2C(=O)Nc3ccccc3c4ccccc4)...   \n",
       "DORA_8_B               Cn1c(SCC(=O)N2CCC[C@H]2C(=O)Nc3ccccc3c4ccccc4)...   \n",
       "DORA_9                 CCN(Cc1cc(C)n(C)n1)C(=O)CN(c2cc(ccc2Cl)N(C)C)S...   \n",
       "Filorexant_50          C[C@@H]1CC[C@@H](COc2ccc(F)cn2)CN1C(=O)c3cc(C)...   \n",
       "ORA-74                   CCN(CCn1ccc(n1)c2ccc(F)cn2)C(=O)c3ccccc3n4nccn4   \n",
       "\n",
       "                       OX1_IC50  OX2_IC50   OX1_KI    ...     pIC50_OX1  \\\n",
       "1-SORA-Nalfurafine-71       NaN       NaN      NaN    ...           NaN   \n",
       "1-SORA_1                   40.0    1194.0      NaN    ...          1.60   \n",
       "1-SORA_10_A               119.0    8152.0      NaN    ...          2.08   \n",
       "1-SORA_10_B               119.0    8152.0      NaN    ...          2.08   \n",
       "1-SORA_10_C               119.0    8152.0      NaN    ...          2.08   \n",
       "1-SORA_10_D               119.0    8152.0      NaN    ...          2.08   \n",
       "1-SORA_10_E               119.0    8152.0      NaN    ...          2.08   \n",
       "1-SORA_10_F               119.0    8152.0      NaN    ...          2.08   \n",
       "1-SORA_2_A                 27.0       NaN    22.00    ...          1.43   \n",
       "1-SORA_2_B                 27.0       NaN    22.00    ...          1.43   \n",
       "1-SORA_3                    5.1       NaN     1.10    ...          0.71   \n",
       "1-SORA_51_A                 6.0     417.0      NaN    ...          0.78   \n",
       "1-SORA_51_B                 6.0     417.0      NaN    ...          0.78   \n",
       "1-SORA_51_C                 6.0     417.0      NaN    ...          0.78   \n",
       "1-SORA_54                   NaN       NaN     1.30    ...           NaN   \n",
       "15-Met_16                   NaN       NaN      NaN    ...           NaN   \n",
       "15-Met_17_A                 NaN       NaN      NaN    ...           NaN   \n",
       "15-Met_17_B                 NaN       NaN      NaN    ...           NaN   \n",
       "15-Met_18                   NaN       NaN      NaN    ...           NaN   \n",
       "15-Met_19_A                 NaN       NaN    13.00    ...           NaN   \n",
       "15-Met_19_B                 NaN       NaN    13.00    ...           NaN   \n",
       "15-Met_19_C                 NaN       NaN    13.00    ...           NaN   \n",
       "15-Met_19_D                 NaN       NaN    13.00    ...           NaN   \n",
       "15-Met_19_E                 NaN       NaN    13.00    ...           NaN   \n",
       "2-SORA_52               10000.0      48.0      NaN    ...          4.00   \n",
       "2-SORA_53_A              3910.0      18.0   965.00    ...          3.59   \n",
       "2-SORA_53_B              3910.0      18.0   965.00    ...          3.59   \n",
       "2-SORA_55_A             10000.0      47.0  2700.00    ...          4.00   \n",
       "2-SORA_55_B             10000.0      47.0  2700.00    ...          4.00   \n",
       "2-SORA_57_A             30000.0     390.0      NaN    ...          4.48   \n",
       "...                         ...       ...      ...    ...           ...   \n",
       "DORA_15_C                  13.0       8.0      NaN    ...          1.11   \n",
       "DORA_20                    21.0      10.0      NaN    ...          1.32   \n",
       "DORA_21                    31.0       7.0      NaN    ...          1.49   \n",
       "DORA_22                    60.0      11.0      NaN    ...          1.78   \n",
       "DORA_24_A                   NaN       NaN     6.90    ...           NaN   \n",
       "DORA_24_B                   NaN       NaN     6.90    ...           NaN   \n",
       "DORA_25_A                   NaN       NaN     8.30    ...           NaN   \n",
       "DORA_25_B                   NaN       NaN     8.30    ...           NaN   \n",
       "DORA_26                     NaN       NaN     9.90    ...           NaN   \n",
       "DORA_28                     NaN       NaN     9.40    ...           NaN   \n",
       "DORA_33                    12.0      14.0     0.06    ...          1.08   \n",
       "DORA_34                    13.0      18.0      NaN    ...          1.11   \n",
       "DORA_35                   630.0      98.0      NaN    ...          2.80   \n",
       "DORA_36                    29.0      27.0      NaN    ...          1.46   \n",
       "DORA_37_A                  98.0     136.0      NaN    ...          1.99   \n",
       "DORA_37_B                  98.0     136.0      NaN    ...          1.99   \n",
       "DORA_37_C                  98.0     136.0      NaN    ...          1.99   \n",
       "DORA_37_D                  98.0     136.0      NaN    ...          1.99   \n",
       "DORA_38                    27.0      27.0      NaN    ...          1.43   \n",
       "DORA_39                    50.0      56.0      NaN    ...          1.70   \n",
       "DORA_56                    33.0      25.0    11.00    ...          1.52   \n",
       "DORA_70                     NaN       NaN      NaN    ...           NaN   \n",
       "DORA_71                     NaN       NaN     5.70    ...           NaN   \n",
       "DORA_7_A                    NaN       NaN      NaN    ...           NaN   \n",
       "DORA_7_B                    NaN       NaN      NaN    ...           NaN   \n",
       "DORA_8_A                    NaN       NaN     3.00    ...           NaN   \n",
       "DORA_8_B                    NaN       NaN     3.00    ...           NaN   \n",
       "DORA_9                      6.0       4.0      NaN    ...          0.78   \n",
       "Filorexant_50              11.0      11.0     2.20    ...          1.04   \n",
       "ORA-74                      NaN       NaN      NaN    ...           NaN   \n",
       "\n",
       "                       pIC50_OX2  LOG_OX1_KI  LOG_OX2_KI  XP_SCORE  SP_SCORE  \\\n",
       "1-SORA-Nalfurafine-71        NaN         NaN         NaN    -7.045    -6.322   \n",
       "1-SORA_1                    3.08         NaN         NaN    -7.516    -6.359   \n",
       "1-SORA_10_A                 3.91         NaN         NaN    -7.704    -7.247   \n",
       "1-SORA_10_B                 3.91         NaN         NaN    -7.994    -6.294   \n",
       "1-SORA_10_C                 3.91         NaN         NaN    -6.172    -5.723   \n",
       "1-SORA_10_D                 3.91         NaN         NaN    -6.775    -5.748   \n",
       "1-SORA_10_E                 3.91         NaN         NaN    -5.245    -5.543   \n",
       "1-SORA_10_F                 3.91         NaN         NaN    -7.764    -6.705   \n",
       "1-SORA_2_A                   NaN        1.34        3.15    -6.781    -7.306   \n",
       "1-SORA_2_B                   NaN        1.34        3.15    -5.448    -4.852   \n",
       "1-SORA_3                     NaN        0.04        2.11    -9.309    -8.815   \n",
       "1-SORA_51_A                 2.62         NaN         NaN    -6.469    -5.935   \n",
       "1-SORA_51_B                 2.62         NaN         NaN    -6.739    -6.507   \n",
       "1-SORA_51_C                 2.62         NaN         NaN    -6.808    -6.832   \n",
       "1-SORA_54                    NaN        0.11        2.72    -8.213    -8.305   \n",
       "15-Met_16                    NaN         NaN         NaN    -6.254    -6.965   \n",
       "15-Met_17_A                  NaN         NaN         NaN    -6.588    -7.366   \n",
       "15-Met_17_B                  NaN         NaN         NaN    -4.991    -4.557   \n",
       "15-Met_18                    NaN         NaN         NaN    -6.122    -6.948   \n",
       "15-Met_19_A                  NaN        1.11        0.90    -6.844    -5.907   \n",
       "15-Met_19_B                  NaN        1.11        0.90    -7.187    -5.519   \n",
       "15-Met_19_C                  NaN        1.11        0.90    -5.572    -5.128   \n",
       "15-Met_19_D                  NaN        1.11        0.90    -4.121    -4.334   \n",
       "15-Met_19_E                  NaN        1.11        0.90    -4.364    -3.034   \n",
       "2-SORA_52                   1.68         NaN         NaN    -7.762    -8.439   \n",
       "2-SORA_53_A                 1.26        2.98       -0.22    -8.040    -9.001   \n",
       "2-SORA_53_B                 1.26        2.98       -0.22    -7.722    -8.569   \n",
       "2-SORA_55_A                 1.67        3.43        0.83    -8.434    -8.963   \n",
       "2-SORA_55_B                 1.67        3.43        0.83    -6.418    -7.019   \n",
       "2-SORA_57_A                 2.59         NaN         NaN    -7.769    -8.596   \n",
       "...                          ...         ...         ...       ...       ...   \n",
       "DORA_15_C                   0.90         NaN         NaN    -5.190    -5.382   \n",
       "DORA_20                     1.00         NaN         NaN    -6.862    -6.926   \n",
       "DORA_21                     0.85         NaN         NaN    -6.955    -7.061   \n",
       "DORA_22                     1.04         NaN         NaN    -7.689    -7.412   \n",
       "DORA_24_A                    NaN        0.84        0.80    -8.671    -7.599   \n",
       "DORA_24_B                    NaN        0.84        0.80    -9.351    -8.253   \n",
       "DORA_25_A                    NaN        0.92        0.89    -9.670    -8.167   \n",
       "DORA_25_B                    NaN        0.92        0.89    -8.858    -8.777   \n",
       "DORA_26                      NaN        1.00        0.98    -8.826    -7.686   \n",
       "DORA_28                      NaN        0.97        0.98    -9.497    -8.654   \n",
       "DORA_33                     1.15       -1.22        0.00    -8.579    -8.004   \n",
       "DORA_34                     1.26         NaN         NaN    -8.032    -7.640   \n",
       "DORA_35                     1.99         NaN         NaN    -7.746    -8.368   \n",
       "DORA_36                     1.43         NaN         NaN    -8.106    -9.310   \n",
       "DORA_37_A                   2.13         NaN         NaN    -8.329    -9.545   \n",
       "DORA_37_B                   2.13         NaN         NaN    -6.952    -6.555   \n",
       "DORA_37_C                   2.13         NaN         NaN    -8.331    -9.430   \n",
       "DORA_37_D                   2.13         NaN         NaN    -8.331    -9.430   \n",
       "DORA_38                     1.43         NaN         NaN    -8.577    -9.872   \n",
       "DORA_39                     1.75         NaN         NaN    -8.543    -9.607   \n",
       "DORA_56                     1.40        1.04       -0.52    -8.399    -8.760   \n",
       "DORA_70                      NaN         NaN         NaN    -6.239    -6.804   \n",
       "DORA_71                      NaN        0.76        0.48    -7.491    -7.568   \n",
       "DORA_7_A                     NaN         NaN         NaN    -9.753    -8.902   \n",
       "DORA_7_B                     NaN         NaN         NaN    -7.698    -7.558   \n",
       "DORA_8_A                     NaN        0.48       -0.70    -9.062    -8.323   \n",
       "DORA_8_B                     NaN        0.48       -0.70    -6.672    -7.630   \n",
       "DORA_9                      0.60         NaN         NaN    -7.824    -9.303   \n",
       "Filorexant_50               1.04         NaN       -0.52    -9.175    -9.273   \n",
       "ORA-74                       NaN         NaN         NaN    -8.008    -8.374   \n",
       "\n",
       "                       XP_VINA_RESCORED  VINA_SCORE  VINAXB_SCORE  ACTIVITY  \n",
       "1-SORA-Nalfurafine-71          -7.84994   -10.58077         -10.6       0.0  \n",
       "1-SORA_1                       -7.94440    -9.73144          -9.6       0.0  \n",
       "1-SORA_10_A                    -6.93174    -9.78688          -9.5       0.0  \n",
       "1-SORA_10_B                    -5.58912    -8.80644          -8.8       0.0  \n",
       "1-SORA_10_C                    -5.26310    -9.25034          -9.3       0.0  \n",
       "1-SORA_10_D                    -6.30031    -8.84881          -8.8       0.0  \n",
       "1-SORA_10_E                    -6.25367    -8.92906          -9.0       0.0  \n",
       "1-SORA_10_F                    -6.16872    -9.37831          -9.4       0.0  \n",
       "1-SORA_2_A                     -1.85917    -9.13417          -9.1       0.0  \n",
       "1-SORA_2_B                     -6.50922    -8.83383          -8.8       0.0  \n",
       "1-SORA_3                       -9.46244   -10.44695         -10.4       0.0  \n",
       "1-SORA_51_A                    -5.44301    -8.67360          -8.3       0.0  \n",
       "1-SORA_51_B                    -4.68786    -7.75531          -8.0       0.0  \n",
       "1-SORA_51_C                    -6.07052    -8.16185          -8.3       0.0  \n",
       "1-SORA_54                      -9.19223   -11.20412         -11.2       0.0  \n",
       "15-Met_16                      -6.99742    -9.92814          -9.9       1.0  \n",
       "15-Met_17_A                    -7.11870    -8.97823          -9.0       1.0  \n",
       "15-Met_17_B                    -7.91621    -9.30498          -9.3       1.0  \n",
       "15-Met_18                      -7.27500    -8.31567          -8.3       1.0  \n",
       "15-Met_19_A                    -6.20519    -9.79592          -9.8       1.0  \n",
       "15-Met_19_B                    -6.88515    -8.95321          -9.7       1.0  \n",
       "15-Met_19_C                    -6.34874    -8.72659          -8.7       1.0  \n",
       "15-Met_19_D                    -5.64277    -9.09011         -10.0       1.0  \n",
       "15-Met_19_E                    -7.41529    -9.95379         -10.0       1.0  \n",
       "2-SORA_52                      -9.24998    -9.09583          -9.1       1.0  \n",
       "2-SORA_53_A                    -9.76327   -10.66169         -10.7       1.0  \n",
       "2-SORA_53_B                   -10.17058   -10.24539         -10.3       1.0  \n",
       "2-SORA_55_A                   -10.73410   -10.77591         -10.8       1.0  \n",
       "2-SORA_55_B                   -10.58639   -10.75820         -10.8       1.0  \n",
       "2-SORA_57_A                    -8.16332    -9.49154          -9.4       0.0  \n",
       "...                                 ...         ...           ...       ...  \n",
       "DORA_15_C                      -4.20017    -9.54520          -9.5       1.0  \n",
       "DORA_20                        -5.52487    -8.47880          -8.7       1.0  \n",
       "DORA_21                        -5.50000    -8.81092          -8.8       1.0  \n",
       "DORA_22                        -6.67519    -9.29904          -9.2       1.0  \n",
       "DORA_24_A                      -6.88486    -9.09619          -9.1       1.0  \n",
       "DORA_24_B                      -6.83930    -8.53202          -8.5       1.0  \n",
       "DORA_25_A                      -8.58280    -9.13305          -9.6       1.0  \n",
       "DORA_25_B                      -9.81595   -10.24676         -10.2       1.0  \n",
       "DORA_26                        -8.46544   -10.45391         -10.5       1.0  \n",
       "DORA_28                       -10.20536   -10.52630         -10.3       1.0  \n",
       "DORA_33                        -5.89669    -9.97311         -10.0       1.0  \n",
       "DORA_34                        -7.88638    -9.47723          -9.6       1.0  \n",
       "DORA_35                        -8.64923    -9.17953          -9.2       1.0  \n",
       "DORA_36                        -9.42452   -10.66149         -10.7       1.0  \n",
       "DORA_37_A                      -9.90318   -10.60320         -10.6       1.0  \n",
       "DORA_37_B                      -8.72645   -10.50558         -10.5       1.0  \n",
       "DORA_37_C                      -9.39447   -10.78657         -10.5       1.0  \n",
       "DORA_37_D                      -9.39447   -11.77609         -11.8       1.0  \n",
       "DORA_38                       -11.05005   -10.83014         -10.8       1.0  \n",
       "DORA_39                       -11.35657   -10.76667         -10.8       1.0  \n",
       "DORA_56                        -9.60858   -11.11799         -11.1       1.0  \n",
       "DORA_70                        -7.60250    -9.30130          -9.3       1.0  \n",
       "DORA_71                        -5.89183   -10.35206         -10.3       1.0  \n",
       "DORA_7_A                       -9.58829   -11.13765         -11.1       1.0  \n",
       "DORA_7_B                       -9.50445   -10.62660         -10.6       1.0  \n",
       "DORA_8_A                       -9.24871   -11.22058         -11.1       1.0  \n",
       "DORA_8_B                       -6.75233   -11.31552         -11.3       1.0  \n",
       "DORA_9                         -3.97433    -8.73775          -8.7       1.0  \n",
       "Filorexant_50                  -7.95011   -10.32812         -10.3       1.0  \n",
       "ORA-74                         -8.03789    -9.70245          -9.5       1.0  \n",
       "\n",
       "[133 rows x 21 columns]"
      ]
     },
     "execution_count": 19,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "def save_vinaxb_scores(receptor_scores, receptor):\n",
    "    \"\"\"Save binding affinity of all files in path into DataFrame.\"\"\"\n",
    "    rp = \"/home/ravila/Research/OX2/docking_results/vinaXB_out_site1/vinaXB_out/\"\n",
    "    path = rp + receptor + \"/split/\"\n",
    "    colname = \"VINAXB_SCORE\"\n",
    "    # Create new columns to store data\n",
    "    receptor_scores[colname] = np.zeros(len(receptor_scores))\n",
    "    # Save vina rescore\n",
    "    for file in glob.glob(path + '*_ligand_1.pdbqt'):\n",
    "        ligname = file.replace('_ligand_1.pdbqt', \"\").replace(path, \"\")\n",
    "        with open(file, 'r') as f:\n",
    "            score = float(f.readline().split(\"     \")[1])\n",
    "        receptor_scores.loc[ligname, colname] = score\n",
    "        \n",
    "save_vinaxb_scores(scores_4S0V, \"4S0V\")\n",
    "save_vinaxb_scores(scores_4ZJ8, \"4ZJ8\")\n",
    "save_vinaxb_scores(scores_4ZJC, \"4ZJC\")\n",
    "scores_4S0V"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "## Normalizing the scores"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 7,
   "metadata": {},
   "outputs": [],
   "source": [
    "def normalize(scores):\n",
    "    # Normalization for negative scores.\n",
    "    for key in ['SP_SCORE', 'XP_SCORE',\n",
    "                'XP_VINA_RESCORED', 'VINA_SCORE']:\n",
    "        # Find the maximum and minimum scores\n",
    "        max_score = scores.loc[:, key].max()\n",
    "        min_score = scores.loc[:, key].min()\n",
    "        # Normalize the scores\n",
    "        scores.loc[:, key + \"_NORMALIZED\"] = 1 - ((scores.loc[:, key] - min_score) /\n",
    "                                  (max_score - min_score))\n",
    "\n",
    "\n",
    "# Normalize the scores for each receptor\n",
    "for df in [scores_4S0V, scores_4ZJ8, scores_4ZJC]:\n",
    "    normalize(df)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 8,
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/html": [
       "<div>\n",
       "<style scoped>\n",
       "    .dataframe tbody tr th:only-of-type {\n",
       "        vertical-align: middle;\n",
       "    }\n",
       "\n",
       "    .dataframe tbody tr th {\n",
       "        vertical-align: top;\n",
       "    }\n",
       "\n",
       "    .dataframe thead th {\n",
       "        text-align: right;\n",
       "    }\n",
       "</style>\n",
       "<table border=\"1\" class=\"dataframe\">\n",
       "  <thead>\n",
       "    <tr style=\"text-align: right;\">\n",
       "      <th></th>\n",
       "      <th>NAME</th>\n",
       "      <th>LIG_TYPE</th>\n",
       "      <th>CHEMBLID</th>\n",
       "      <th>PUBCHEM_CID</th>\n",
       "      <th>SYNONYMS</th>\n",
       "      <th>LIGPREP_SMILES</th>\n",
       "      <th>CANONICAL_SMILES</th>\n",
       "      <th>OX1_IC50</th>\n",
       "      <th>OX2_IC50</th>\n",
       "      <th>OX1_KI</th>\n",
       "      <th>...</th>\n",
       "      <th>LOG_OX1_KI</th>\n",
       "      <th>LOG_OX2_KI</th>\n",
       "      <th>XP_SCORE</th>\n",
       "      <th>SP_SCORE</th>\n",
       "      <th>XP_VINA_RESCORED</th>\n",
       "      <th>VINA_SCORE</th>\n",
       "      <th>SP_SCORE_NORMALIZED</th>\n",
       "      <th>XP_SCORE_NORMALIZED</th>\n",
       "      <th>XP_VINA_RESCORED_NORMALIZED</th>\n",
       "      <th>VINA_SCORE_NORMALIZED</th>\n",
       "    </tr>\n",
       "  </thead>\n",
       "  <tbody>\n",
       "    <tr>\n",
       "      <th>1-SORA-Nalfurafine-71</th>\n",
       "      <td>1-SORA-Nalfurafine-71</td>\n",
       "      <td>1-SORA</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>c1(ccccc1S(=O)(=O)N1[C@@H]2Cc3c4[C@@]5([C@]2(C...</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>...</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>-7.045</td>\n",
       "      <td>-6.322</td>\n",
       "      <td>-7.84994</td>\n",
       "      <td>-10.58077</td>\n",
       "      <td>0.480842</td>\n",
       "      <td>0.535348</td>\n",
       "      <td>0.644228</td>\n",
       "      <td>0.764227</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>1-SORA_1</th>\n",
       "      <td>1-SORA_1</td>\n",
       "      <td>1-SORA</td>\n",
       "      <td>CHEMBL291536</td>\n",
       "      <td>6604926.0</td>\n",
       "      <td>SB-334867-A|SB-334867</td>\n",
       "      <td>c12cc(ccc1nc(o2)C)NC(=O)Nc1c2c(ncc1)cccn2</td>\n",
       "      <td>Cc1oc2cc(NC(=O)Nc3ccnc4cccnc34)ccc2n1</td>\n",
       "      <td>40.0</td>\n",
       "      <td>1194.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>...</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>-7.516</td>\n",
       "      <td>-6.359</td>\n",
       "      <td>-7.94440</td>\n",
       "      <td>-9.73144</td>\n",
       "      <td>0.486253</td>\n",
       "      <td>0.589667</td>\n",
       "      <td>0.653812</td>\n",
       "      <td>0.596699</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>1-SORA_10_A</th>\n",
       "      <td>1-SORA_10</td>\n",
       "      <td>1-SORA</td>\n",
       "      <td>CHEMBL490489</td>\n",
       "      <td>10278102.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>c1c(c(cc2c1CCN([C@H]2Cc1cc(c(cc1)OC)OC)CC(=O)N...</td>\n",
       "      <td>COc1ccc(CC2N(CC(=O)NCc3ccccc3)CCc4cc(OC)c(OC)c...</td>\n",
       "      <td>119.0</td>\n",
       "      <td>8152.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>...</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>-7.704</td>\n",
       "      <td>-7.247</td>\n",
       "      <td>-6.93174</td>\n",
       "      <td>-9.78688</td>\n",
       "      <td>0.616116</td>\n",
       "      <td>0.611348</td>\n",
       "      <td>0.551071</td>\n",
       "      <td>0.607635</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>1-SORA_10_B</th>\n",
       "      <td>1-SORA_10</td>\n",
       "      <td>1-SORA</td>\n",
       "      <td>CHEMBL490489</td>\n",
       "      <td>10278102.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>c1c(c(cc2c1CCN([C@@H]2Cc1cc(c(cc1)OC)OC)CC(=O)...</td>\n",
       "      <td>COc1ccc(CC2N(CC(=O)NCc3ccccc3)CCc4cc(OC)c(OC)c...</td>\n",
       "      <td>119.0</td>\n",
       "      <td>8152.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>...</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>-7.994</td>\n",
       "      <td>-6.294</td>\n",
       "      <td>-5.58912</td>\n",
       "      <td>-8.80644</td>\n",
       "      <td>0.476748</td>\n",
       "      <td>0.644793</td>\n",
       "      <td>0.414853</td>\n",
       "      <td>0.414246</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>1-SORA_10_C</th>\n",
       "      <td>1-SORA_10</td>\n",
       "      <td>1-SORA</td>\n",
       "      <td>CHEMBL490489</td>\n",
       "      <td>10278102.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>c1c(c(cc2c1CC[N@H+]([C@H]2Cc1cc(c(cc1)OC)OC)CC...</td>\n",
       "      <td>COc1ccc(CC2N(CC(=O)NCc3ccccc3)CCc4cc(OC)c(OC)c...</td>\n",
       "      <td>119.0</td>\n",
       "      <td>8152.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>...</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>-6.172</td>\n",
       "      <td>-5.723</td>\n",
       "      <td>-5.26310</td>\n",
       "      <td>-9.25034</td>\n",
       "      <td>0.393244</td>\n",
       "      <td>0.434667</td>\n",
       "      <td>0.381776</td>\n",
       "      <td>0.501804</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>1-SORA_10_D</th>\n",
       "      <td>1-SORA_10</td>\n",
       "      <td>1-SORA</td>\n",
       "      <td>CHEMBL490489</td>\n",
       "      <td>10278102.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>c1c(c(cc2c1CC[N@H+]([C@@H]2Cc1cc(c(cc1)OC)OC)C...</td>\n",
       "      <td>COc1ccc(CC2N(CC(=O)NCc3ccccc3)CCc4cc(OC)c(OC)c...</td>\n",
       "      <td>119.0</td>\n",
       "      <td>8152.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>...</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>-6.775</td>\n",
       "      <td>-5.748</td>\n",
       "      <td>-6.30031</td>\n",
       "      <td>-8.84881</td>\n",
       "      <td>0.396900</td>\n",
       "      <td>0.504209</td>\n",
       "      <td>0.487008</td>\n",
       "      <td>0.422603</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>1-SORA_10_E</th>\n",
       "      <td>1-SORA_10</td>\n",
       "      <td>1-SORA</td>\n",
       "      <td>CHEMBL490489</td>\n",
       "      <td>10278102.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>c1c(c(cc2c1CC[N@@H+]([C@H]2Cc1cc(c(cc1)OC)OC)C...</td>\n",
       "      <td>COc1ccc(CC2N(CC(=O)NCc3ccccc3)CCc4cc(OC)c(OC)c...</td>\n",
       "      <td>119.0</td>\n",
       "      <td>8152.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>...</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>-5.245</td>\n",
       "      <td>-5.543</td>\n",
       "      <td>-6.25367</td>\n",
       "      <td>-8.92906</td>\n",
       "      <td>0.366920</td>\n",
       "      <td>0.327759</td>\n",
       "      <td>0.482276</td>\n",
       "      <td>0.438432</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>1-SORA_10_F</th>\n",
       "      <td>1-SORA_10</td>\n",
       "      <td>1-SORA</td>\n",
       "      <td>CHEMBL490489</td>\n",
       "      <td>10278102.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>c1c(c(cc2c1CC[N@@H+]([C@@H]2Cc1cc(c(cc1)OC)OC)...</td>\n",
       "      <td>COc1ccc(CC2N(CC(=O)NCc3ccccc3)CCc4cc(OC)c(OC)c...</td>\n",
       "      <td>119.0</td>\n",
       "      <td>8152.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>...</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>-7.764</td>\n",
       "      <td>-6.705</td>\n",
       "      <td>-6.16872</td>\n",
       "      <td>-9.37831</td>\n",
       "      <td>0.536853</td>\n",
       "      <td>0.618268</td>\n",
       "      <td>0.473657</td>\n",
       "      <td>0.527045</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>1-SORA_2_A</th>\n",
       "      <td>1-SORA_2</td>\n",
       "      <td>1-SORA</td>\n",
       "      <td>CHEMBL1334465</td>\n",
       "      <td>4331799.0</td>\n",
       "      <td>SB-408124</td>\n",
       "      <td>c1cc(ccc1N(C)C)NC(=O)Nc1c2c(nc(c1)C)c(cc(c2)F)F</td>\n",
       "      <td>CN(C)c1ccc(NC(=O)Nc2cc(C)nc3c(F)cc(F)cc23)cc1</td>\n",
       "      <td>27.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>22.00</td>\n",
       "      <td>...</td>\n",
       "      <td>1.34</td>\n",
       "      <td>3.15</td>\n",
       "      <td>-6.781</td>\n",
       "      <td>-7.306</td>\n",
       "      <td>-1.85917</td>\n",
       "      <td>-9.13417</td>\n",
       "      <td>0.624744</td>\n",
       "      <td>0.504901</td>\n",
       "      <td>0.036424</td>\n",
       "      <td>0.478890</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>1-SORA_2_B</th>\n",
       "      <td>1-SORA_2</td>\n",
       "      <td>1-SORA</td>\n",
       "      <td>CHEMBL1334465</td>\n",
       "      <td>4331799.0</td>\n",
       "      <td>SB-408124</td>\n",
       "      <td>c1cc(ccc1[NH+](C)C)NC(=O)Nc1c2c(nc(c1)C)c(cc(c...</td>\n",
       "      <td>CN(C)c1ccc(NC(=O)Nc2cc(C)nc3c(F)cc(F)cc23)cc1</td>\n",
       "      <td>27.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>22.00</td>\n",
       "      <td>...</td>\n",
       "      <td>1.34</td>\n",
       "      <td>3.15</td>\n",
       "      <td>-5.448</td>\n",
       "      <td>-4.852</td>\n",
       "      <td>-6.50922</td>\n",
       "      <td>-8.83383</td>\n",
       "      <td>0.265867</td>\n",
       "      <td>0.351171</td>\n",
       "      <td>0.508203</td>\n",
       "      <td>0.419649</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>1-SORA_3</th>\n",
       "      <td>1-SORA_3</td>\n",
       "      <td>1-SORA</td>\n",
       "      <td>CHEMBL2110363</td>\n",
       "      <td>10204153.0</td>\n",
       "      <td>SB-674042</td>\n",
       "      <td>c1cc(ccc1)c1nnc(o1)C[C@H]1N(CCC1)C(=O)c1nc(sc1...</td>\n",
       "      <td>Cc1nc(C(=O)N2CCC[C@H]2Cc3oc(nn3)c4ccccc4)c(s1)...</td>\n",
       "      <td>5.1</td>\n",
       "      <td>NaN</td>\n",
       "      <td>1.10</td>\n",
       "      <td>...</td>\n",
       "      <td>0.04</td>\n",
       "      <td>2.11</td>\n",
       "      <td>-9.309</td>\n",
       "      <td>-8.815</td>\n",
       "      <td>-9.46244</td>\n",
       "      <td>-10.44695</td>\n",
       "      <td>0.845423</td>\n",
       "      <td>0.796448</td>\n",
       "      <td>0.807828</td>\n",
       "      <td>0.737831</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>1-SORA_51_A</th>\n",
       "      <td>1-SORA_51</td>\n",
       "      <td>1-SORA</td>\n",
       "      <td>CHEMBL2413367</td>\n",
       "      <td>54765113.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>c1(cc2c(cc1OC)CC[N@@H+]([C@H]2Cc1cc(c(cc1)OC)O...</td>\n",
       "      <td>COc1ccc(C[C@@H]2N(CCc3cc(OC)c(OC)cc23)[C@@H](C...</td>\n",
       "      <td>6.0</td>\n",
       "      <td>417.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>...</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>-6.469</td>\n",
       "      <td>-5.935</td>\n",
       "      <td>-5.44301</td>\n",
       "      <td>-8.67360</td>\n",
       "      <td>0.424247</td>\n",
       "      <td>0.468919</td>\n",
       "      <td>0.400029</td>\n",
       "      <td>0.388044</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>1-SORA_51_B</th>\n",
       "      <td>1-SORA_51</td>\n",
       "      <td>1-SORA</td>\n",
       "      <td>CHEMBL2413367</td>\n",
       "      <td>54765113.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>c1(cc2c(cc1OC)CC[N@H+]([C@H]2Cc1cc(c(cc1)OC)OC...</td>\n",
       "      <td>COc1ccc(C[C@@H]2N(CCc3cc(OC)c(OC)cc23)[C@@H](C...</td>\n",
       "      <td>6.0</td>\n",
       "      <td>417.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>...</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>-6.739</td>\n",
       "      <td>-6.507</td>\n",
       "      <td>-4.68786</td>\n",
       "      <td>-7.75531</td>\n",
       "      <td>0.507897</td>\n",
       "      <td>0.500058</td>\n",
       "      <td>0.323414</td>\n",
       "      <td>0.206914</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>1-SORA_51_C</th>\n",
       "      <td>1-SORA_51</td>\n",
       "      <td>1-SORA</td>\n",
       "      <td>CHEMBL2413367</td>\n",
       "      <td>54765113.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>c1(cc2c(cc1OC)CCN([C@H]2Cc1cc(c(cc1)OC)OC)[C@@...</td>\n",
       "      <td>COc1ccc(C[C@@H]2N(CCc3cc(OC)c(OC)cc23)[C@@H](C...</td>\n",
       "      <td>6.0</td>\n",
       "      <td>417.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>...</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>-6.808</td>\n",
       "      <td>-6.832</td>\n",
       "      <td>-6.07052</td>\n",
       "      <td>-8.16185</td>\n",
       "      <td>0.555426</td>\n",
       "      <td>0.508015</td>\n",
       "      <td>0.463694</td>\n",
       "      <td>0.287103</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>1-SORA_54</th>\n",
       "      <td>1-SORA_54</td>\n",
       "      <td>1-SORA</td>\n",
       "      <td>CHEMBL3394848</td>\n",
       "      <td>77107594.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>c1cc(c(cc1)C(=O)N1C[C@@H](C(CC1)(F)F)Oc1nc2c(c...</td>\n",
       "      <td>FC1(F)CCN(C[C@@H]1Oc2ccc3ccccc3n2)C(=O)c4ccccc...</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>1.30</td>\n",
       "      <td>...</td>\n",
       "      <td>0.11</td>\n",
       "      <td>2.72</td>\n",
       "      <td>-8.213</td>\n",
       "      <td>-8.305</td>\n",
       "      <td>-9.19223</td>\n",
       "      <td>-11.20412</td>\n",
       "      <td>0.770839</td>\n",
       "      <td>0.670050</td>\n",
       "      <td>0.780413</td>\n",
       "      <td>0.887181</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>15-Met_16</th>\n",
       "      <td>15-Met_16</td>\n",
       "      <td>DORA</td>\n",
       "      <td>CHEMBL3542208</td>\n",
       "      <td>102128903.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>c1([n+](ccc2c1cc(c(c2)OC)OC)[C@@H](C(=O)NC)c1c...</td>\n",
       "      <td>CNC(=O)[C@@H](c1ccccc1)[n+]2ccc3cc(OC)c(OC)cc3...</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>...</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>-6.254</td>\n",
       "      <td>-6.965</td>\n",
       "      <td>-6.99742</td>\n",
       "      <td>-9.92814</td>\n",
       "      <td>0.574876</td>\n",
       "      <td>0.444124</td>\n",
       "      <td>0.557735</td>\n",
       "      <td>0.635498</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>15-Met_17_A</th>\n",
       "      <td>15-Met_17</td>\n",
       "      <td>DORA</td>\n",
       "      <td>CHEMBL3542244</td>\n",
       "      <td>44133419.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>[C@H]1([NH2+]CCc2c1cc(c(c2)OC)OC)CCc1ccc(cc1)C...</td>\n",
       "      <td>COc1cc2CCN[C@@H](CCc3ccc(cc3)C(F)(F)F)c2cc1OC</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>...</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>-6.588</td>\n",
       "      <td>-7.366</td>\n",
       "      <td>-7.11870</td>\n",
       "      <td>-8.97823</td>\n",
       "      <td>0.633519</td>\n",
       "      <td>0.482643</td>\n",
       "      <td>0.570039</td>\n",
       "      <td>0.448131</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>15-Met_17_B</th>\n",
       "      <td>15-Met_17</td>\n",
       "      <td>DORA</td>\n",
       "      <td>CHEMBL3542244</td>\n",
       "      <td>44133419.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>[C@H]1(NCCc2c1cc(c(c2)OC)OC)CCc1ccc(cc1)C(F)(F)F</td>\n",
       "      <td>COc1cc2CCN[C@@H](CCc3ccc(cc3)C(F)(F)F)c2cc1OC</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>...</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>-4.991</td>\n",
       "      <td>-4.557</td>\n",
       "      <td>-7.91621</td>\n",
       "      <td>-9.30498</td>\n",
       "      <td>0.222726</td>\n",
       "      <td>0.298466</td>\n",
       "      <td>0.650952</td>\n",
       "      <td>0.512581</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>15-Met_18</th>\n",
       "      <td>15-Met_18</td>\n",
       "      <td>DORA</td>\n",
       "      <td>CHEMBL3542266</td>\n",
       "      <td>118753420.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>c1([n+](ccc2c1cc(c(c2)O)OC)[C@@H](C(=O)NC)c1cc...</td>\n",
       "      <td>CNC(=O)[C@@H](c1ccccc1)[n+]2ccc3cc(O)c(OC)cc3c...</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>...</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>-6.122</td>\n",
       "      <td>-6.948</td>\n",
       "      <td>-7.27500</td>\n",
       "      <td>-8.31567</td>\n",
       "      <td>0.572390</td>\n",
       "      <td>0.428901</td>\n",
       "      <td>0.585897</td>\n",
       "      <td>0.317443</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>15-Met_19_A</th>\n",
       "      <td>15-Met_19</td>\n",
       "      <td>DORA</td>\n",
       "      <td>CHEMBL3542339</td>\n",
       "      <td>102128904.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>[C@H]1([N@H+](CCc2c1cc(c(c2)OC)O)[C@@H](C(=O)N...</td>\n",
       "      <td>CNC(=O)[C@H](N1CCc2cc(OC)c(O)cc2[C@@H]1CCc3ccc...</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>13.00</td>\n",
       "      <td>...</td>\n",
       "      <td>1.11</td>\n",
       "      <td>0.90</td>\n",
       "      <td>-6.844</td>\n",
       "      <td>-5.907</td>\n",
       "      <td>-6.20519</td>\n",
       "      <td>-9.79592</td>\n",
       "      <td>0.420152</td>\n",
       "      <td>0.512167</td>\n",
       "      <td>0.477357</td>\n",
       "      <td>0.609418</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>15-Met_19_B</th>\n",
       "      <td>15-Met_19</td>\n",
       "      <td>DORA</td>\n",
       "      <td>CHEMBL3542339</td>\n",
       "      <td>102128904.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>[C@H]1([N@@H+](CCc2c1cc(c(c2)OC)O)[C@@H](C(=O)...</td>\n",
       "      <td>CNC(=O)[C@H](N1CCc2cc(OC)c(O)cc2[C@@H]1CCc3ccc...</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>13.00</td>\n",
       "      <td>...</td>\n",
       "      <td>1.11</td>\n",
       "      <td>0.90</td>\n",
       "      <td>-7.187</td>\n",
       "      <td>-5.519</td>\n",
       "      <td>-6.88515</td>\n",
       "      <td>-8.95321</td>\n",
       "      <td>0.363410</td>\n",
       "      <td>0.551724</td>\n",
       "      <td>0.546344</td>\n",
       "      <td>0.443196</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>15-Met_19_C</th>\n",
       "      <td>15-Met_19</td>\n",
       "      <td>DORA</td>\n",
       "      <td>CHEMBL3542339</td>\n",
       "      <td>102128904.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>[C@H]1(N(CCc2c1cc(c(c2)OC)O)[C@@H](C(=O)NC)c1c...</td>\n",
       "      <td>CNC(=O)[C@H](N1CCc2cc(OC)c(O)cc2[C@@H]1CCc3ccc...</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>13.00</td>\n",
       "      <td>...</td>\n",
       "      <td>1.11</td>\n",
       "      <td>0.90</td>\n",
       "      <td>-5.572</td>\n",
       "      <td>-5.128</td>\n",
       "      <td>-6.34874</td>\n",
       "      <td>-8.72659</td>\n",
       "      <td>0.306230</td>\n",
       "      <td>0.365471</td>\n",
       "      <td>0.491922</td>\n",
       "      <td>0.398496</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>15-Met_19_D</th>\n",
       "      <td>15-Met_19</td>\n",
       "      <td>DORA</td>\n",
       "      <td>CHEMBL3542339</td>\n",
       "      <td>102128904.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>[C@H]1([N@H+](CCc2c1cc(c(c2)OC)[O-])[C@@H](C(=...</td>\n",
       "      <td>CNC(=O)[C@H](N1CCc2cc(OC)c(O)cc2[C@@H]1CCc3ccc...</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>13.00</td>\n",
       "      <td>...</td>\n",
       "      <td>1.11</td>\n",
       "      <td>0.90</td>\n",
       "      <td>-4.121</td>\n",
       "      <td>-4.334</td>\n",
       "      <td>-5.64277</td>\n",
       "      <td>-9.09011</td>\n",
       "      <td>0.190114</td>\n",
       "      <td>0.198132</td>\n",
       "      <td>0.420296</td>\n",
       "      <td>0.470199</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>15-Met_19_E</th>\n",
       "      <td>15-Met_19</td>\n",
       "      <td>DORA</td>\n",
       "      <td>CHEMBL3542339</td>\n",
       "      <td>102128904.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>[C@H]1([N@@H+](CCc2c1cc(c(c2)OC)[O-])[C@@H](C(...</td>\n",
       "      <td>CNC(=O)[C@H](N1CCc2cc(OC)c(O)cc2[C@@H]1CCc3ccc...</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>13.00</td>\n",
       "      <td>...</td>\n",
       "      <td>1.11</td>\n",
       "      <td>0.90</td>\n",
       "      <td>-4.364</td>\n",
       "      <td>-3.034</td>\n",
       "      <td>-7.41529</td>\n",
       "      <td>-9.95379</td>\n",
       "      <td>0.000000</td>\n",
       "      <td>0.226156</td>\n",
       "      <td>0.600130</td>\n",
       "      <td>0.640557</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>2-SORA_52</th>\n",
       "      <td>2-SORA_52</td>\n",
       "      <td>2-SORA</td>\n",
       "      <td>CHEMBL3622324</td>\n",
       "      <td>122191740.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>c1nc(nc(c1Cl)N1CC[C@H](N(CC1)C(=O)c1ccccc1n1nc...</td>\n",
       "      <td>C[C@@H]1CCN(CCN1C(=O)c2ccccc2n3nccn3)c4nc(C)nc...</td>\n",
       "      <td>10000.0</td>\n",
       "      <td>48.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>...</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>-7.762</td>\n",
       "      <td>-8.439</td>\n",
       "      <td>-9.24998</td>\n",
       "      <td>-9.09583</td>\n",
       "      <td>0.790436</td>\n",
       "      <td>0.618037</td>\n",
       "      <td>0.786272</td>\n",
       "      <td>0.471327</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>2-SORA_53_A</th>\n",
       "      <td>2-SORA_53</td>\n",
       "      <td>2-SORA</td>\n",
       "      <td>CHEMBL3394842</td>\n",
       "      <td>46212134.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>c1cc(c(cc1)C(=O)N1C[C@@H](CC[C@H]1C)Oc1ccnc2c1...</td>\n",
       "      <td>C[C@@H]1CC[C@H](CN1C(=O)c2ccccc2n3nccn3)Oc4ccn...</td>\n",
       "      <td>3910.0</td>\n",
       "      <td>18.0</td>\n",
       "      <td>965.00</td>\n",
       "      <td>...</td>\n",
       "      <td>2.98</td>\n",
       "      <td>-0.22</td>\n",
       "      <td>-8.040</td>\n",
       "      <td>-9.001</td>\n",
       "      <td>-9.76327</td>\n",
       "      <td>-10.66169</td>\n",
       "      <td>0.872624</td>\n",
       "      <td>0.650098</td>\n",
       "      <td>0.838349</td>\n",
       "      <td>0.780188</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>2-SORA_53_B</th>\n",
       "      <td>2-SORA_53</td>\n",
       "      <td>2-SORA</td>\n",
       "      <td>CHEMBL3394841</td>\n",
       "      <td>46212185.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>c1cc(c(cc1)C(=O)N1C[C@@H](CC[C@H]1C)Oc1cc[nH+]...</td>\n",
       "      <td>CC1CCC(CN1C(=O)c2ccccc2n3nccn3)Oc4ccnc5c(F)cccc45</td>\n",
       "      <td>3910.0</td>\n",
       "      <td>18.0</td>\n",
       "      <td>965.00</td>\n",
       "      <td>...</td>\n",
       "      <td>2.98</td>\n",
       "      <td>-0.22</td>\n",
       "      <td>-7.722</td>\n",
       "      <td>-8.569</td>\n",
       "      <td>-10.17058</td>\n",
       "      <td>-10.24539</td>\n",
       "      <td>0.809447</td>\n",
       "      <td>0.613424</td>\n",
       "      <td>0.879673</td>\n",
       "      <td>0.698074</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>2-SORA_55_A</th>\n",
       "      <td>2-SORA_55</td>\n",
       "      <td>2-SORA</td>\n",
       "      <td>CHEMBL3394832</td>\n",
       "      <td>46211956.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>c1cc(c(cc1)C(=O)N1C[C@@H](CC[C@H]1C)Oc1cc[nH+]...</td>\n",
       "      <td>CC1CCC(CN1C(=O)c2ccccc2n3nccn3)Oc4ccnc5ccccc45</td>\n",
       "      <td>10000.0</td>\n",
       "      <td>47.0</td>\n",
       "      <td>2700.00</td>\n",
       "      <td>...</td>\n",
       "      <td>3.43</td>\n",
       "      <td>0.83</td>\n",
       "      <td>-8.434</td>\n",
       "      <td>-8.963</td>\n",
       "      <td>-10.73410</td>\n",
       "      <td>-10.77591</td>\n",
       "      <td>0.867066</td>\n",
       "      <td>0.695537</td>\n",
       "      <td>0.936846</td>\n",
       "      <td>0.802718</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>2-SORA_55_B</th>\n",
       "      <td>2-SORA_55</td>\n",
       "      <td>2-SORA</td>\n",
       "      <td>CHEMBL3394832</td>\n",
       "      <td>46211957.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>c1cc(c(cc1)C(=O)N1C[C@@H](CC[C@H]1C)Oc1ccnc2c1...</td>\n",
       "      <td>CC1CCC(CN1C(=O)c2ccccc2n3nccn3)Oc4ccnc5ccccc45</td>\n",
       "      <td>10000.0</td>\n",
       "      <td>47.0</td>\n",
       "      <td>2700.00</td>\n",
       "      <td>...</td>\n",
       "      <td>3.43</td>\n",
       "      <td>0.83</td>\n",
       "      <td>-6.418</td>\n",
       "      <td>-7.019</td>\n",
       "      <td>-10.58639</td>\n",
       "      <td>-10.75820</td>\n",
       "      <td>0.582773</td>\n",
       "      <td>0.463038</td>\n",
       "      <td>0.921860</td>\n",
       "      <td>0.799224</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>2-SORA_57_A</th>\n",
       "      <td>2-SORA_57</td>\n",
       "      <td>INACTIVE</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>c1cc(c(cc1)C(=O)N1C[C@@H](CC[C@H]1C)Oc1cc[nH+]...</td>\n",
       "      <td>NaN</td>\n",
       "      <td>30000.0</td>\n",
       "      <td>390.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>...</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>-7.769</td>\n",
       "      <td>-8.596</td>\n",
       "      <td>-8.16332</td>\n",
       "      <td>-9.49154</td>\n",
       "      <td>0.813396</td>\n",
       "      <td>0.618844</td>\n",
       "      <td>0.676023</td>\n",
       "      <td>0.549380</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>...</th>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>DORA_15_C</th>\n",
       "      <td>DORA_15</td>\n",
       "      <td>DORA</td>\n",
       "      <td>CHEMBL455136</td>\n",
       "      <td>23727689.0</td>\n",
       "      <td>Almorexant</td>\n",
       "      <td>c12c([C@@H](N(CC1)[C@@H](C(=O)NC)c1ccccc1)CCc1...</td>\n",
       "      <td>CNC(=O)[C@H](N1CCc2cc(OC)c(OC)cc2[C@@H]1CCc3cc...</td>\n",
       "      <td>13.0</td>\n",
       "      <td>8.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>...</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>-5.190</td>\n",
       "      <td>-5.382</td>\n",
       "      <td>-4.20017</td>\n",
       "      <td>-9.54520</td>\n",
       "      <td>0.343375</td>\n",
       "      <td>0.321416</td>\n",
       "      <td>0.273934</td>\n",
       "      <td>0.559964</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>DORA_20</th>\n",
       "      <td>DORA_20</td>\n",
       "      <td>DORA</td>\n",
       "      <td>CHEMBL3667549</td>\n",
       "      <td>1301005.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>[C@H]1(CCCN1S(=O)(=O)c1ccc(s1)Br)C(=O)Nc1cccc(...</td>\n",
       "      <td>CSc1cccc(NC(=O)[C@@H]2CCCN2S(=O)(=O)c3ccc(Br)s...</td>\n",
       "      <td>21.0</td>\n",
       "      <td>10.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>...</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>-6.862</td>\n",
       "      <td>-6.926</td>\n",
       "      <td>-5.52487</td>\n",
       "      <td>-8.47880</td>\n",
       "      <td>0.569172</td>\n",
       "      <td>0.514243</td>\n",
       "      <td>0.408334</td>\n",
       "      <td>0.349620</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>DORA_21</th>\n",
       "      <td>DORA_21</td>\n",
       "      <td>DORA</td>\n",
       "      <td>CHEMBL3667554</td>\n",
       "      <td>26719840.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>[C@H]1(CCCN1S(=O)(=O)c1ccc(cc1)OC)C(=O)Nc1cccc...</td>\n",
       "      <td>COc1ccc(cc1)S(=O)(=O)N2CCC[C@H]2C(=O)Nc3cccc(S...</td>\n",
       "      <td>31.0</td>\n",
       "      <td>7.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>...</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>-6.955</td>\n",
       "      <td>-7.061</td>\n",
       "      <td>-5.50000</td>\n",
       "      <td>-8.81092</td>\n",
       "      <td>0.588915</td>\n",
       "      <td>0.524968</td>\n",
       "      <td>0.405811</td>\n",
       "      <td>0.415130</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>DORA_22</th>\n",
       "      <td>DORA_22</td>\n",
       "      <td>DORA</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>[C@H]1(CCCN1S(=O)(=O)c1ccc(cc1)C)C(=O)Nc1cc(cc...</td>\n",
       "      <td>NaN</td>\n",
       "      <td>60.0</td>\n",
       "      <td>11.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>...</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>-7.689</td>\n",
       "      <td>-7.412</td>\n",
       "      <td>-6.67519</td>\n",
       "      <td>-9.29904</td>\n",
       "      <td>0.640246</td>\n",
       "      <td>0.609618</td>\n",
       "      <td>0.525042</td>\n",
       "      <td>0.511410</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>DORA_24_A</th>\n",
       "      <td>DORA_24</td>\n",
       "      <td>DORA</td>\n",
       "      <td>CHEMBL1830956</td>\n",
       "      <td>56670285.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>C1CN([C@@H](CC1)CCOc1cc(c(cc1)Cl)Cl)C(=O)c1ccc...</td>\n",
       "      <td>COc1cccc(c1)C(=O)N2CCCCC2CCOc3ccc(Cl)c(Cl)c3</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>6.90</td>\n",
       "      <td>...</td>\n",
       "      <td>0.84</td>\n",
       "      <td>0.80</td>\n",
       "      <td>-8.671</td>\n",
       "      <td>-7.599</td>\n",
       "      <td>-6.88486</td>\n",
       "      <td>-9.09619</td>\n",
       "      <td>0.667593</td>\n",
       "      <td>0.722869</td>\n",
       "      <td>0.546315</td>\n",
       "      <td>0.471398</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>DORA_24_B</th>\n",
       "      <td>DORA_24</td>\n",
       "      <td>DORA</td>\n",
       "      <td>CHEMBL1830956</td>\n",
       "      <td>56670285.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>C1CN([C@H](CC1)CCOc1cc(c(cc1)Cl)Cl)C(=O)c1cccc...</td>\n",
       "      <td>COc1cccc(c1)C(=O)N2CCCCC2CCOc3ccc(Cl)c(Cl)c3</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>6.90</td>\n",
       "      <td>...</td>\n",
       "      <td>0.84</td>\n",
       "      <td>0.80</td>\n",
       "      <td>-9.351</td>\n",
       "      <td>-8.253</td>\n",
       "      <td>-6.83930</td>\n",
       "      <td>-8.53202</td>\n",
       "      <td>0.763235</td>\n",
       "      <td>0.801292</td>\n",
       "      <td>0.541692</td>\n",
       "      <td>0.360117</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>DORA_25_A</th>\n",
       "      <td>DORA_25</td>\n",
       "      <td>DORA</td>\n",
       "      <td>CHEMBL1830959</td>\n",
       "      <td>10201185.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>C1CN([C@@H](CC1)CCOc1ccc(cc1)F)C(=O)c1ccccc1c1...</td>\n",
       "      <td>Fc1ccc(OCCC2CCCCN2C(=O)c3ccccc3c4ccccc4)cc1</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>8.30</td>\n",
       "      <td>...</td>\n",
       "      <td>0.92</td>\n",
       "      <td>0.89</td>\n",
       "      <td>-9.670</td>\n",
       "      <td>-8.167</td>\n",
       "      <td>-8.58280</td>\n",
       "      <td>-9.13305</td>\n",
       "      <td>0.750658</td>\n",
       "      <td>0.838081</td>\n",
       "      <td>0.718582</td>\n",
       "      <td>0.478669</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>DORA_25_B</th>\n",
       "      <td>DORA_25</td>\n",
       "      <td>DORA</td>\n",
       "      <td>CHEMBL1830959</td>\n",
       "      <td>10201185.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>C1CN([C@H](CC1)CCOc1ccc(cc1)F)C(=O)c1ccccc1c1c...</td>\n",
       "      <td>Fc1ccc(OCCC2CCCCN2C(=O)c3ccccc3c4ccccc4)cc1</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>8.30</td>\n",
       "      <td>...</td>\n",
       "      <td>0.92</td>\n",
       "      <td>0.89</td>\n",
       "      <td>-8.858</td>\n",
       "      <td>-8.777</td>\n",
       "      <td>-9.81595</td>\n",
       "      <td>-10.24676</td>\n",
       "      <td>0.839865</td>\n",
       "      <td>0.744435</td>\n",
       "      <td>0.843694</td>\n",
       "      <td>0.698345</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>DORA_26</th>\n",
       "      <td>DORA_26</td>\n",
       "      <td>DORA</td>\n",
       "      <td>CHEMBL1830963</td>\n",
       "      <td>56683775.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>C1CN([C@@H](CC1)CNC(=O)c1ccc(cc1)F)C(=O)c1cccc...</td>\n",
       "      <td>Fc1ccc(cc1)C(=O)NC[C@@H]2CCCCN2C(=O)c3ccccc3c4...</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>9.90</td>\n",
       "      <td>...</td>\n",
       "      <td>1.00</td>\n",
       "      <td>0.98</td>\n",
       "      <td>-8.826</td>\n",
       "      <td>-7.686</td>\n",
       "      <td>-8.46544</td>\n",
       "      <td>-10.45391</td>\n",
       "      <td>0.680316</td>\n",
       "      <td>0.740745</td>\n",
       "      <td>0.706675</td>\n",
       "      <td>0.739204</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>DORA_28</th>\n",
       "      <td>DORA_28</td>\n",
       "      <td>DORA</td>\n",
       "      <td>CHEMBL1272307</td>\n",
       "      <td>25195495.0</td>\n",
       "      <td>SB-649868|GSK649868</td>\n",
       "      <td>C1CN([C@@H](CC1)CNC(=O)c1c2c(ccc1)occ2)C(=O)c1...</td>\n",
       "      <td>Cc1nc(C(=O)N2CCCC[C@H]2CNC(=O)c3cccc4occc34)c(...</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>9.40</td>\n",
       "      <td>...</td>\n",
       "      <td>0.97</td>\n",
       "      <td>0.98</td>\n",
       "      <td>-9.497</td>\n",
       "      <td>-8.654</td>\n",
       "      <td>-10.20536</td>\n",
       "      <td>-10.52630</td>\n",
       "      <td>0.821878</td>\n",
       "      <td>0.818129</td>\n",
       "      <td>0.883202</td>\n",
       "      <td>0.753483</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>DORA_33</th>\n",
       "      <td>DORA_33</td>\n",
       "      <td>DORA</td>\n",
       "      <td>CHEMBL3597953</td>\n",
       "      <td>122184039.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>C1CN([C@@H](CC1)CCOc1ccc(cc1)F)C(=O)c1nc(sc1c1...</td>\n",
       "      <td>Cc1nc(C(=O)N2CCCC[C@H]2CCOc3ccc(F)cc3)c(s1)c4c...</td>\n",
       "      <td>12.0</td>\n",
       "      <td>14.0</td>\n",
       "      <td>0.06</td>\n",
       "      <td>...</td>\n",
       "      <td>-1.22</td>\n",
       "      <td>0.00</td>\n",
       "      <td>-8.579</td>\n",
       "      <td>-8.004</td>\n",
       "      <td>-5.89669</td>\n",
       "      <td>-9.97311</td>\n",
       "      <td>0.726821</td>\n",
       "      <td>0.712259</td>\n",
       "      <td>0.446058</td>\n",
       "      <td>0.644368</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>DORA_34</th>\n",
       "      <td>DORA_34</td>\n",
       "      <td>DORA</td>\n",
       "      <td>CHEMBL3770745</td>\n",
       "      <td>25204740.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>CCN(CCN(C)c1oc2c(n1)cccc2)C(=O)c1cc(ccc1n1nccn1)C</td>\n",
       "      <td>CCN(CCN(C)c1oc2ccccc2n1)C(=O)c3cc(C)ccc3n4nccn4</td>\n",
       "      <td>13.0</td>\n",
       "      <td>18.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>...</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>-8.032</td>\n",
       "      <td>-7.640</td>\n",
       "      <td>-7.88638</td>\n",
       "      <td>-9.47723</td>\n",
       "      <td>0.673589</td>\n",
       "      <td>0.649175</td>\n",
       "      <td>0.647926</td>\n",
       "      <td>0.546557</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>DORA_35</th>\n",
       "      <td>DORA_35</td>\n",
       "      <td>2-SORA</td>\n",
       "      <td>CHEMBL3586412</td>\n",
       "      <td>2796191.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>c1cc(cc2c1nc(s2)N1CCCN(CC1)C(=O)c1c(cccc1OC)OC)Cl</td>\n",
       "      <td>COc1cccc(OC)c1C(=O)N2CCCN(CC2)c3nc4ccc(Cl)cc4s3</td>\n",
       "      <td>630.0</td>\n",
       "      <td>98.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>...</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>-7.746</td>\n",
       "      <td>-8.368</td>\n",
       "      <td>-8.64923</td>\n",
       "      <td>-9.17953</td>\n",
       "      <td>0.780053</td>\n",
       "      <td>0.616192</td>\n",
       "      <td>0.725322</td>\n",
       "      <td>0.487837</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>DORA_36</th>\n",
       "      <td>DORA_36</td>\n",
       "      <td>DORA</td>\n",
       "      <td>CHEMBL469146</td>\n",
       "      <td>24882716.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>c1ccc2c(c1)cnc(n2)N1CCCN(CC1)C(=O)c1cc(ccc1n1n...</td>\n",
       "      <td>Cc1ccc(c(c1)C(=O)N2CCCN(CC2)c3ncc4ccccc4n3)n5n...</td>\n",
       "      <td>29.0</td>\n",
       "      <td>27.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>...</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>-8.106</td>\n",
       "      <td>-9.310</td>\n",
       "      <td>-9.42452</td>\n",
       "      <td>-10.66149</td>\n",
       "      <td>0.917812</td>\n",
       "      <td>0.657710</td>\n",
       "      <td>0.803980</td>\n",
       "      <td>0.780149</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>DORA_37_A</th>\n",
       "      <td>DORA_37</td>\n",
       "      <td>DORA</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>c1(ccc2c(c1)cnc(n2)N1CC[C@H]2N([C@H](C1)CC2)C(...</td>\n",
       "      <td>NaN</td>\n",
       "      <td>98.0</td>\n",
       "      <td>136.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>...</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>-8.329</td>\n",
       "      <td>-9.545</td>\n",
       "      <td>-9.90318</td>\n",
       "      <td>-10.60320</td>\n",
       "      <td>0.952179</td>\n",
       "      <td>0.683428</td>\n",
       "      <td>0.852544</td>\n",
       "      <td>0.768651</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>DORA_37_B</th>\n",
       "      <td>DORA_37</td>\n",
       "      <td>DORA</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>c1(ccc2c(c1)cnc(n2)N1CC[C@@H]2N([C@H](C1)CC2)C...</td>\n",
       "      <td>NaN</td>\n",
       "      <td>98.0</td>\n",
       "      <td>136.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>...</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>-6.952</td>\n",
       "      <td>-6.555</td>\n",
       "      <td>-8.72645</td>\n",
       "      <td>-10.50558</td>\n",
       "      <td>0.514917</td>\n",
       "      <td>0.524622</td>\n",
       "      <td>0.733156</td>\n",
       "      <td>0.749396</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>DORA_37_C</th>\n",
       "      <td>DORA_37</td>\n",
       "      <td>DORA</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>c1(ccc2c(c1)cnc(n2)N1CC[C@H]2N([C@@H](C1)CC2)C...</td>\n",
       "      <td>NaN</td>\n",
       "      <td>98.0</td>\n",
       "      <td>136.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>...</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>-8.331</td>\n",
       "      <td>-9.430</td>\n",
       "      <td>-9.39447</td>\n",
       "      <td>-10.78657</td>\n",
       "      <td>0.935361</td>\n",
       "      <td>0.683658</td>\n",
       "      <td>0.800932</td>\n",
       "      <td>0.804820</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>DORA_37_D</th>\n",
       "      <td>DORA_37</td>\n",
       "      <td>DORA</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>c1(ccc2c(c1)cnc(n2)N1CC[C@H]2N([C@@H](C1)CC2)C...</td>\n",
       "      <td>NaN</td>\n",
       "      <td>98.0</td>\n",
       "      <td>136.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>...</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>-8.331</td>\n",
       "      <td>-9.430</td>\n",
       "      <td>-9.39447</td>\n",
       "      <td>-11.77609</td>\n",
       "      <td>0.935361</td>\n",
       "      <td>0.683658</td>\n",
       "      <td>0.800932</td>\n",
       "      <td>1.000000</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>DORA_38</th>\n",
       "      <td>DORA_38</td>\n",
       "      <td>DORA</td>\n",
       "      <td>CHEMBL1083358</td>\n",
       "      <td>24808514.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>c1(ccc2c(c1)cnc(n2)N1CC[C@H](N(CC1)C(=O)c1cccc...</td>\n",
       "      <td>C[C@@H]1CCN(CCN1C(=O)c2ccccc2n3nccn3)c4ncc5cc(...</td>\n",
       "      <td>27.0</td>\n",
       "      <td>27.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>...</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>-8.577</td>\n",
       "      <td>-9.872</td>\n",
       "      <td>-11.05005</td>\n",
       "      <td>-10.83014</td>\n",
       "      <td>1.000000</td>\n",
       "      <td>0.712029</td>\n",
       "      <td>0.968901</td>\n",
       "      <td>0.813414</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>DORA_39</th>\n",
       "      <td>DORA_39</td>\n",
       "      <td>DORA</td>\n",
       "      <td>CHEMBL1083659</td>\n",
       "      <td>24965990.0</td>\n",
       "      <td>SUVOREXANT|MK-4305</td>\n",
       "      <td>c1(ccc2c(c1)nc(o2)N1CC[C@H](N(CC1)C(=O)c1cc(cc...</td>\n",
       "      <td>C[C@@H]1CCN(CCN1C(=O)c2cc(C)ccc2n3nccn3)c4oc5c...</td>\n",
       "      <td>50.0</td>\n",
       "      <td>56.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>...</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>-8.543</td>\n",
       "      <td>-9.607</td>\n",
       "      <td>-11.35657</td>\n",
       "      <td>-10.76667</td>\n",
       "      <td>0.961246</td>\n",
       "      <td>0.708107</td>\n",
       "      <td>1.000000</td>\n",
       "      <td>0.800895</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>DORA_56</th>\n",
       "      <td>DORA_56</td>\n",
       "      <td>DORA</td>\n",
       "      <td>CHEMBL3394829</td>\n",
       "      <td>45259003.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>c1cc(c(cc1)C(=O)N1C[C@@H](CC[C@H]1C)Oc1nccc2c1...</td>\n",
       "      <td>C[C@@H]1CC[C@H](CN1C(=O)c2ccccc2n3nccn3)Oc4ncc...</td>\n",
       "      <td>33.0</td>\n",
       "      <td>25.0</td>\n",
       "      <td>11.00</td>\n",
       "      <td>...</td>\n",
       "      <td>1.04</td>\n",
       "      <td>-0.52</td>\n",
       "      <td>-8.399</td>\n",
       "      <td>-8.760</td>\n",
       "      <td>-9.60858</td>\n",
       "      <td>-11.11799</td>\n",
       "      <td>0.837379</td>\n",
       "      <td>0.691500</td>\n",
       "      <td>0.822654</td>\n",
       "      <td>0.870192</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>DORA_70</th>\n",
       "      <td>DORA_70</td>\n",
       "      <td>DORA</td>\n",
       "      <td>CHEMBL3740099</td>\n",
       "      <td>72707143.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>c1c(c(c(cc1F)F)CN1c2ncccc2S(=O)(=O)N(C1=O)c1cc...</td>\n",
       "      <td>COc1cc(cnc1OC)N2C(=O)N(Cc3c(F)cc(F)cc3F)c4nccc...</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>...</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>-6.239</td>\n",
       "      <td>-6.804</td>\n",
       "      <td>-7.60250</td>\n",
       "      <td>-9.30130</td>\n",
       "      <td>0.551331</td>\n",
       "      <td>0.442394</td>\n",
       "      <td>0.619124</td>\n",
       "      <td>0.511856</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>DORA_71</th>\n",
       "      <td>DORA_71</td>\n",
       "      <td>DORA</td>\n",
       "      <td>CHEMBL3545367</td>\n",
       "      <td>56944144.0</td>\n",
       "      <td>E2006|LEMBOREXANT</td>\n",
       "      <td>n1cc(c(nc1C)C)OC[C@]1([C@H](C1)C(=O)Nc1ccc(cn1...</td>\n",
       "      <td>Cc1ncc(OC[C@]2(C[C@H]2C(=O)Nc3ccc(F)cn3)c4cccc...</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>5.70</td>\n",
       "      <td>...</td>\n",
       "      <td>0.76</td>\n",
       "      <td>0.48</td>\n",
       "      <td>-7.491</td>\n",
       "      <td>-7.568</td>\n",
       "      <td>-5.89183</td>\n",
       "      <td>-10.35206</td>\n",
       "      <td>0.663059</td>\n",
       "      <td>0.586784</td>\n",
       "      <td>0.445565</td>\n",
       "      <td>0.719115</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>DORA_7_A</th>\n",
       "      <td>DORA_7</td>\n",
       "      <td>DORA</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>c1ccc(NC(=O)N([C@@H]2c3nc4cccc(c4c(=O)n3CC2)C(...</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>...</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>-9.753</td>\n",
       "      <td>-8.902</td>\n",
       "      <td>-9.58829</td>\n",
       "      <td>-11.13765</td>\n",
       "      <td>0.858146</td>\n",
       "      <td>0.847653</td>\n",
       "      <td>0.820596</td>\n",
       "      <td>0.874070</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>DORA_7_B</th>\n",
       "      <td>DORA_7</td>\n",
       "      <td>DORA</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>c1ccc(NC(=O)N([C@H]2c3nc4cccc(c4c(=O)n3CC2)C(F...</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>...</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>-7.698</td>\n",
       "      <td>-7.558</td>\n",
       "      <td>-9.50445</td>\n",
       "      <td>-10.62660</td>\n",
       "      <td>0.661597</td>\n",
       "      <td>0.610656</td>\n",
       "      <td>0.812090</td>\n",
       "      <td>0.773267</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>DORA_8_A</th>\n",
       "      <td>DORA_8</td>\n",
       "      <td>DORA</td>\n",
       "      <td>CHEMBL429848</td>\n",
       "      <td>11960895.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>c1cc(ccc1)c1c(NC(=O)[C@H]2N(CCC2)C(=O)CSc2nc3c...</td>\n",
       "      <td>Cn1c(SCC(=O)N2CCC[C@H]2C(=O)Nc3ccccc3c4ccccc4)...</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>3.00</td>\n",
       "      <td>...</td>\n",
       "      <td>0.48</td>\n",
       "      <td>-0.70</td>\n",
       "      <td>-9.062</td>\n",
       "      <td>-8.323</td>\n",
       "      <td>-9.24871</td>\n",
       "      <td>-11.22058</td>\n",
       "      <td>0.773472</td>\n",
       "      <td>0.767962</td>\n",
       "      <td>0.786143</td>\n",
       "      <td>0.890427</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>DORA_8_B</th>\n",
       "      <td>DORA_8</td>\n",
       "      <td>DORA</td>\n",
       "      <td>CHEMBL429848</td>\n",
       "      <td>11960895.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>c1cc(ccc1)c1c(NC(=O)[C@H]2N(CCC2)C(=O)CSc2[nH+...</td>\n",
       "      <td>Cn1c(SCC(=O)N2CCC[C@H]2C(=O)Nc3ccccc3c4ccccc4)...</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>3.00</td>\n",
       "      <td>...</td>\n",
       "      <td>0.48</td>\n",
       "      <td>-0.70</td>\n",
       "      <td>-6.672</td>\n",
       "      <td>-7.630</td>\n",
       "      <td>-6.75233</td>\n",
       "      <td>-11.31552</td>\n",
       "      <td>0.672126</td>\n",
       "      <td>0.492331</td>\n",
       "      <td>0.532868</td>\n",
       "      <td>0.909154</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>DORA_9</th>\n",
       "      <td>DORA_9</td>\n",
       "      <td>DORA</td>\n",
       "      <td>CHEMBL454125</td>\n",
       "      <td>16752731.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>c1c(c(cc(c1)S(=O)(=O)N(c1c(ccc(c1)N(C)C)Cl)CC(...</td>\n",
       "      <td>CCN(Cc1cc(C)n(C)n1)C(=O)CN(c2cc(ccc2Cl)N(C)C)S...</td>\n",
       "      <td>6.0</td>\n",
       "      <td>4.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>...</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>-7.824</td>\n",
       "      <td>-9.303</td>\n",
       "      <td>-3.97433</td>\n",
       "      <td>-8.73775</td>\n",
       "      <td>0.916789</td>\n",
       "      <td>0.625187</td>\n",
       "      <td>0.251021</td>\n",
       "      <td>0.400697</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>Filorexant_50</th>\n",
       "      <td>Filorexant_50</td>\n",
       "      <td>DORA</td>\n",
       "      <td>CHEMBL2107822</td>\n",
       "      <td>25128145.0</td>\n",
       "      <td>FILOREXANT</td>\n",
       "      <td>Cc1ccc(c(c1)C(=O)N1C[C@@H](CC[C@H]1C)COc1ncc(c...</td>\n",
       "      <td>C[C@@H]1CC[C@@H](COc2ccc(F)cn2)CN1C(=O)c3cc(C)...</td>\n",
       "      <td>11.0</td>\n",
       "      <td>11.0</td>\n",
       "      <td>2.20</td>\n",
       "      <td>...</td>\n",
       "      <td>NaN</td>\n",
       "      <td>-0.52</td>\n",
       "      <td>-9.175</td>\n",
       "      <td>-9.273</td>\n",
       "      <td>-7.95011</td>\n",
       "      <td>-10.32812</td>\n",
       "      <td>0.912401</td>\n",
       "      <td>0.780994</td>\n",
       "      <td>0.654391</td>\n",
       "      <td>0.714393</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>ORA-74</th>\n",
       "      <td>ORA-74</td>\n",
       "      <td>DORA</td>\n",
       "      <td>CHEMBL3398482</td>\n",
       "      <td>57389637.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>c1c(c(ccc1)C(=O)N(CCn1nc(cc1)c1ncc(cc1)F)CC)n1...</td>\n",
       "      <td>CCN(CCn1ccc(n1)c2ccc(F)cn2)C(=O)c3ccccc3n4nccn4</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>...</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>-8.008</td>\n",
       "      <td>-8.374</td>\n",
       "      <td>-8.03789</td>\n",
       "      <td>-9.70245</td>\n",
       "      <td>0.780930</td>\n",
       "      <td>0.646408</td>\n",
       "      <td>0.663297</td>\n",
       "      <td>0.590981</td>\n",
       "    </tr>\n",
       "  </tbody>\n",
       "</table>\n",
       "<p>133 rows × 23 columns</p>\n",
       "</div>"
      ],
      "text/plain": [
       "                                        NAME  LIG_TYPE       CHEMBLID  \\\n",
       "1-SORA-Nalfurafine-71  1-SORA-Nalfurafine-71    1-SORA            NaN   \n",
       "1-SORA_1                            1-SORA_1    1-SORA   CHEMBL291536   \n",
       "1-SORA_10_A                        1-SORA_10    1-SORA   CHEMBL490489   \n",
       "1-SORA_10_B                        1-SORA_10    1-SORA   CHEMBL490489   \n",
       "1-SORA_10_C                        1-SORA_10    1-SORA   CHEMBL490489   \n",
       "1-SORA_10_D                        1-SORA_10    1-SORA   CHEMBL490489   \n",
       "1-SORA_10_E                        1-SORA_10    1-SORA   CHEMBL490489   \n",
       "1-SORA_10_F                        1-SORA_10    1-SORA   CHEMBL490489   \n",
       "1-SORA_2_A                          1-SORA_2    1-SORA  CHEMBL1334465   \n",
       "1-SORA_2_B                          1-SORA_2    1-SORA  CHEMBL1334465   \n",
       "1-SORA_3                            1-SORA_3    1-SORA  CHEMBL2110363   \n",
       "1-SORA_51_A                        1-SORA_51    1-SORA  CHEMBL2413367   \n",
       "1-SORA_51_B                        1-SORA_51    1-SORA  CHEMBL2413367   \n",
       "1-SORA_51_C                        1-SORA_51    1-SORA  CHEMBL2413367   \n",
       "1-SORA_54                          1-SORA_54    1-SORA  CHEMBL3394848   \n",
       "15-Met_16                          15-Met_16      DORA  CHEMBL3542208   \n",
       "15-Met_17_A                        15-Met_17      DORA  CHEMBL3542244   \n",
       "15-Met_17_B                        15-Met_17      DORA  CHEMBL3542244   \n",
       "15-Met_18                          15-Met_18      DORA  CHEMBL3542266   \n",
       "15-Met_19_A                        15-Met_19      DORA  CHEMBL3542339   \n",
       "15-Met_19_B                        15-Met_19      DORA  CHEMBL3542339   \n",
       "15-Met_19_C                        15-Met_19      DORA  CHEMBL3542339   \n",
       "15-Met_19_D                        15-Met_19      DORA  CHEMBL3542339   \n",
       "15-Met_19_E                        15-Met_19      DORA  CHEMBL3542339   \n",
       "2-SORA_52                          2-SORA_52    2-SORA  CHEMBL3622324   \n",
       "2-SORA_53_A                        2-SORA_53    2-SORA  CHEMBL3394842   \n",
       "2-SORA_53_B                        2-SORA_53    2-SORA  CHEMBL3394841   \n",
       "2-SORA_55_A                        2-SORA_55    2-SORA  CHEMBL3394832   \n",
       "2-SORA_55_B                        2-SORA_55    2-SORA  CHEMBL3394832   \n",
       "2-SORA_57_A                        2-SORA_57  INACTIVE            NaN   \n",
       "...                                      ...       ...            ...   \n",
       "DORA_15_C                            DORA_15      DORA   CHEMBL455136   \n",
       "DORA_20                              DORA_20      DORA  CHEMBL3667549   \n",
       "DORA_21                              DORA_21      DORA  CHEMBL3667554   \n",
       "DORA_22                              DORA_22      DORA            NaN   \n",
       "DORA_24_A                            DORA_24      DORA  CHEMBL1830956   \n",
       "DORA_24_B                            DORA_24      DORA  CHEMBL1830956   \n",
       "DORA_25_A                            DORA_25      DORA  CHEMBL1830959   \n",
       "DORA_25_B                            DORA_25      DORA  CHEMBL1830959   \n",
       "DORA_26                              DORA_26      DORA  CHEMBL1830963   \n",
       "DORA_28                              DORA_28      DORA  CHEMBL1272307   \n",
       "DORA_33                              DORA_33      DORA  CHEMBL3597953   \n",
       "DORA_34                              DORA_34      DORA  CHEMBL3770745   \n",
       "DORA_35                              DORA_35    2-SORA  CHEMBL3586412   \n",
       "DORA_36                              DORA_36      DORA   CHEMBL469146   \n",
       "DORA_37_A                            DORA_37      DORA            NaN   \n",
       "DORA_37_B                            DORA_37      DORA            NaN   \n",
       "DORA_37_C                            DORA_37      DORA            NaN   \n",
       "DORA_37_D                            DORA_37      DORA            NaN   \n",
       "DORA_38                              DORA_38      DORA  CHEMBL1083358   \n",
       "DORA_39                              DORA_39      DORA  CHEMBL1083659   \n",
       "DORA_56                              DORA_56      DORA  CHEMBL3394829   \n",
       "DORA_70                              DORA_70      DORA  CHEMBL3740099   \n",
       "DORA_71                              DORA_71      DORA  CHEMBL3545367   \n",
       "DORA_7_A                              DORA_7      DORA            NaN   \n",
       "DORA_7_B                              DORA_7      DORA            NaN   \n",
       "DORA_8_A                              DORA_8      DORA   CHEMBL429848   \n",
       "DORA_8_B                              DORA_8      DORA   CHEMBL429848   \n",
       "DORA_9                                DORA_9      DORA   CHEMBL454125   \n",
       "Filorexant_50                  Filorexant_50      DORA  CHEMBL2107822   \n",
       "ORA-74                                ORA-74      DORA  CHEMBL3398482   \n",
       "\n",
       "                       PUBCHEM_CID               SYNONYMS  \\\n",
       "1-SORA-Nalfurafine-71          NaN                    NaN   \n",
       "1-SORA_1                 6604926.0  SB-334867-A|SB-334867   \n",
       "1-SORA_10_A             10278102.0                    NaN   \n",
       "1-SORA_10_B             10278102.0                    NaN   \n",
       "1-SORA_10_C             10278102.0                    NaN   \n",
       "1-SORA_10_D             10278102.0                    NaN   \n",
       "1-SORA_10_E             10278102.0                    NaN   \n",
       "1-SORA_10_F             10278102.0                    NaN   \n",
       "1-SORA_2_A               4331799.0              SB-408124   \n",
       "1-SORA_2_B               4331799.0              SB-408124   \n",
       "1-SORA_3                10204153.0              SB-674042   \n",
       "1-SORA_51_A             54765113.0                    NaN   \n",
       "1-SORA_51_B             54765113.0                    NaN   \n",
       "1-SORA_51_C             54765113.0                    NaN   \n",
       "1-SORA_54               77107594.0                    NaN   \n",
       "15-Met_16              102128903.0                    NaN   \n",
       "15-Met_17_A             44133419.0                    NaN   \n",
       "15-Met_17_B             44133419.0                    NaN   \n",
       "15-Met_18              118753420.0                    NaN   \n",
       "15-Met_19_A            102128904.0                    NaN   \n",
       "15-Met_19_B            102128904.0                    NaN   \n",
       "15-Met_19_C            102128904.0                    NaN   \n",
       "15-Met_19_D            102128904.0                    NaN   \n",
       "15-Met_19_E            102128904.0                    NaN   \n",
       "2-SORA_52              122191740.0                    NaN   \n",
       "2-SORA_53_A             46212134.0                    NaN   \n",
       "2-SORA_53_B             46212185.0                    NaN   \n",
       "2-SORA_55_A             46211956.0                    NaN   \n",
       "2-SORA_55_B             46211957.0                    NaN   \n",
       "2-SORA_57_A                    NaN                    NaN   \n",
       "...                            ...                    ...   \n",
       "DORA_15_C               23727689.0             Almorexant   \n",
       "DORA_20                  1301005.0                    NaN   \n",
       "DORA_21                 26719840.0                    NaN   \n",
       "DORA_22                        NaN                    NaN   \n",
       "DORA_24_A               56670285.0                    NaN   \n",
       "DORA_24_B               56670285.0                    NaN   \n",
       "DORA_25_A               10201185.0                    NaN   \n",
       "DORA_25_B               10201185.0                    NaN   \n",
       "DORA_26                 56683775.0                    NaN   \n",
       "DORA_28                 25195495.0    SB-649868|GSK649868   \n",
       "DORA_33                122184039.0                    NaN   \n",
       "DORA_34                 25204740.0                    NaN   \n",
       "DORA_35                  2796191.0                    NaN   \n",
       "DORA_36                 24882716.0                    NaN   \n",
       "DORA_37_A                      NaN                    NaN   \n",
       "DORA_37_B                      NaN                    NaN   \n",
       "DORA_37_C                      NaN                    NaN   \n",
       "DORA_37_D                      NaN                    NaN   \n",
       "DORA_38                 24808514.0                    NaN   \n",
       "DORA_39                 24965990.0     SUVOREXANT|MK-4305   \n",
       "DORA_56                 45259003.0                    NaN   \n",
       "DORA_70                 72707143.0                    NaN   \n",
       "DORA_71                 56944144.0      E2006|LEMBOREXANT   \n",
       "DORA_7_A                       NaN                    NaN   \n",
       "DORA_7_B                       NaN                    NaN   \n",
       "DORA_8_A                11960895.0                    NaN   \n",
       "DORA_8_B                11960895.0                    NaN   \n",
       "DORA_9                  16752731.0                    NaN   \n",
       "Filorexant_50           25128145.0             FILOREXANT   \n",
       "ORA-74                  57389637.0                    NaN   \n",
       "\n",
       "                                                          LIGPREP_SMILES  \\\n",
       "1-SORA-Nalfurafine-71  c1(ccccc1S(=O)(=O)N1[C@@H]2Cc3c4[C@@]5([C@]2(C...   \n",
       "1-SORA_1                       c12cc(ccc1nc(o2)C)NC(=O)Nc1c2c(ncc1)cccn2   \n",
       "1-SORA_10_A            c1c(c(cc2c1CCN([C@H]2Cc1cc(c(cc1)OC)OC)CC(=O)N...   \n",
       "1-SORA_10_B            c1c(c(cc2c1CCN([C@@H]2Cc1cc(c(cc1)OC)OC)CC(=O)...   \n",
       "1-SORA_10_C            c1c(c(cc2c1CC[N@H+]([C@H]2Cc1cc(c(cc1)OC)OC)CC...   \n",
       "1-SORA_10_D            c1c(c(cc2c1CC[N@H+]([C@@H]2Cc1cc(c(cc1)OC)OC)C...   \n",
       "1-SORA_10_E            c1c(c(cc2c1CC[N@@H+]([C@H]2Cc1cc(c(cc1)OC)OC)C...   \n",
       "1-SORA_10_F            c1c(c(cc2c1CC[N@@H+]([C@@H]2Cc1cc(c(cc1)OC)OC)...   \n",
       "1-SORA_2_A               c1cc(ccc1N(C)C)NC(=O)Nc1c2c(nc(c1)C)c(cc(c2)F)F   \n",
       "1-SORA_2_B             c1cc(ccc1[NH+](C)C)NC(=O)Nc1c2c(nc(c1)C)c(cc(c...   \n",
       "1-SORA_3               c1cc(ccc1)c1nnc(o1)C[C@H]1N(CCC1)C(=O)c1nc(sc1...   \n",
       "1-SORA_51_A            c1(cc2c(cc1OC)CC[N@@H+]([C@H]2Cc1cc(c(cc1)OC)O...   \n",
       "1-SORA_51_B            c1(cc2c(cc1OC)CC[N@H+]([C@H]2Cc1cc(c(cc1)OC)OC...   \n",
       "1-SORA_51_C            c1(cc2c(cc1OC)CCN([C@H]2Cc1cc(c(cc1)OC)OC)[C@@...   \n",
       "1-SORA_54              c1cc(c(cc1)C(=O)N1C[C@@H](C(CC1)(F)F)Oc1nc2c(c...   \n",
       "15-Met_16              c1([n+](ccc2c1cc(c(c2)OC)OC)[C@@H](C(=O)NC)c1c...   \n",
       "15-Met_17_A            [C@H]1([NH2+]CCc2c1cc(c(c2)OC)OC)CCc1ccc(cc1)C...   \n",
       "15-Met_17_B             [C@H]1(NCCc2c1cc(c(c2)OC)OC)CCc1ccc(cc1)C(F)(F)F   \n",
       "15-Met_18              c1([n+](ccc2c1cc(c(c2)O)OC)[C@@H](C(=O)NC)c1cc...   \n",
       "15-Met_19_A            [C@H]1([N@H+](CCc2c1cc(c(c2)OC)O)[C@@H](C(=O)N...   \n",
       "15-Met_19_B            [C@H]1([N@@H+](CCc2c1cc(c(c2)OC)O)[C@@H](C(=O)...   \n",
       "15-Met_19_C            [C@H]1(N(CCc2c1cc(c(c2)OC)O)[C@@H](C(=O)NC)c1c...   \n",
       "15-Met_19_D            [C@H]1([N@H+](CCc2c1cc(c(c2)OC)[O-])[C@@H](C(=...   \n",
       "15-Met_19_E            [C@H]1([N@@H+](CCc2c1cc(c(c2)OC)[O-])[C@@H](C(...   \n",
       "2-SORA_52              c1nc(nc(c1Cl)N1CC[C@H](N(CC1)C(=O)c1ccccc1n1nc...   \n",
       "2-SORA_53_A            c1cc(c(cc1)C(=O)N1C[C@@H](CC[C@H]1C)Oc1ccnc2c1...   \n",
       "2-SORA_53_B            c1cc(c(cc1)C(=O)N1C[C@@H](CC[C@H]1C)Oc1cc[nH+]...   \n",
       "2-SORA_55_A            c1cc(c(cc1)C(=O)N1C[C@@H](CC[C@H]1C)Oc1cc[nH+]...   \n",
       "2-SORA_55_B            c1cc(c(cc1)C(=O)N1C[C@@H](CC[C@H]1C)Oc1ccnc2c1...   \n",
       "2-SORA_57_A            c1cc(c(cc1)C(=O)N1C[C@@H](CC[C@H]1C)Oc1cc[nH+]...   \n",
       "...                                                                  ...   \n",
       "DORA_15_C              c12c([C@@H](N(CC1)[C@@H](C(=O)NC)c1ccccc1)CCc1...   \n",
       "DORA_20                [C@H]1(CCCN1S(=O)(=O)c1ccc(s1)Br)C(=O)Nc1cccc(...   \n",
       "DORA_21                [C@H]1(CCCN1S(=O)(=O)c1ccc(cc1)OC)C(=O)Nc1cccc...   \n",
       "DORA_22                [C@H]1(CCCN1S(=O)(=O)c1ccc(cc1)C)C(=O)Nc1cc(cc...   \n",
       "DORA_24_A              C1CN([C@@H](CC1)CCOc1cc(c(cc1)Cl)Cl)C(=O)c1ccc...   \n",
       "DORA_24_B              C1CN([C@H](CC1)CCOc1cc(c(cc1)Cl)Cl)C(=O)c1cccc...   \n",
       "DORA_25_A              C1CN([C@@H](CC1)CCOc1ccc(cc1)F)C(=O)c1ccccc1c1...   \n",
       "DORA_25_B              C1CN([C@H](CC1)CCOc1ccc(cc1)F)C(=O)c1ccccc1c1c...   \n",
       "DORA_26                C1CN([C@@H](CC1)CNC(=O)c1ccc(cc1)F)C(=O)c1cccc...   \n",
       "DORA_28                C1CN([C@@H](CC1)CNC(=O)c1c2c(ccc1)occ2)C(=O)c1...   \n",
       "DORA_33                C1CN([C@@H](CC1)CCOc1ccc(cc1)F)C(=O)c1nc(sc1c1...   \n",
       "DORA_34                CCN(CCN(C)c1oc2c(n1)cccc2)C(=O)c1cc(ccc1n1nccn1)C   \n",
       "DORA_35                c1cc(cc2c1nc(s2)N1CCCN(CC1)C(=O)c1c(cccc1OC)OC)Cl   \n",
       "DORA_36                c1ccc2c(c1)cnc(n2)N1CCCN(CC1)C(=O)c1cc(ccc1n1n...   \n",
       "DORA_37_A              c1(ccc2c(c1)cnc(n2)N1CC[C@H]2N([C@H](C1)CC2)C(...   \n",
       "DORA_37_B              c1(ccc2c(c1)cnc(n2)N1CC[C@@H]2N([C@H](C1)CC2)C...   \n",
       "DORA_37_C              c1(ccc2c(c1)cnc(n2)N1CC[C@H]2N([C@@H](C1)CC2)C...   \n",
       "DORA_37_D              c1(ccc2c(c1)cnc(n2)N1CC[C@H]2N([C@@H](C1)CC2)C...   \n",
       "DORA_38                c1(ccc2c(c1)cnc(n2)N1CC[C@H](N(CC1)C(=O)c1cccc...   \n",
       "DORA_39                c1(ccc2c(c1)nc(o2)N1CC[C@H](N(CC1)C(=O)c1cc(cc...   \n",
       "DORA_56                c1cc(c(cc1)C(=O)N1C[C@@H](CC[C@H]1C)Oc1nccc2c1...   \n",
       "DORA_70                c1c(c(c(cc1F)F)CN1c2ncccc2S(=O)(=O)N(C1=O)c1cc...   \n",
       "DORA_71                n1cc(c(nc1C)C)OC[C@]1([C@H](C1)C(=O)Nc1ccc(cn1...   \n",
       "DORA_7_A               c1ccc(NC(=O)N([C@@H]2c3nc4cccc(c4c(=O)n3CC2)C(...   \n",
       "DORA_7_B               c1ccc(NC(=O)N([C@H]2c3nc4cccc(c4c(=O)n3CC2)C(F...   \n",
       "DORA_8_A               c1cc(ccc1)c1c(NC(=O)[C@H]2N(CCC2)C(=O)CSc2nc3c...   \n",
       "DORA_8_B               c1cc(ccc1)c1c(NC(=O)[C@H]2N(CCC2)C(=O)CSc2[nH+...   \n",
       "DORA_9                 c1c(c(cc(c1)S(=O)(=O)N(c1c(ccc(c1)N(C)C)Cl)CC(...   \n",
       "Filorexant_50          Cc1ccc(c(c1)C(=O)N1C[C@@H](CC[C@H]1C)COc1ncc(c...   \n",
       "ORA-74                 c1c(c(ccc1)C(=O)N(CCn1nc(cc1)c1ncc(cc1)F)CC)n1...   \n",
       "\n",
       "                                                        CANONICAL_SMILES  \\\n",
       "1-SORA-Nalfurafine-71                                                NaN   \n",
       "1-SORA_1                           Cc1oc2cc(NC(=O)Nc3ccnc4cccnc34)ccc2n1   \n",
       "1-SORA_10_A            COc1ccc(CC2N(CC(=O)NCc3ccccc3)CCc4cc(OC)c(OC)c...   \n",
       "1-SORA_10_B            COc1ccc(CC2N(CC(=O)NCc3ccccc3)CCc4cc(OC)c(OC)c...   \n",
       "1-SORA_10_C            COc1ccc(CC2N(CC(=O)NCc3ccccc3)CCc4cc(OC)c(OC)c...   \n",
       "1-SORA_10_D            COc1ccc(CC2N(CC(=O)NCc3ccccc3)CCc4cc(OC)c(OC)c...   \n",
       "1-SORA_10_E            COc1ccc(CC2N(CC(=O)NCc3ccccc3)CCc4cc(OC)c(OC)c...   \n",
       "1-SORA_10_F            COc1ccc(CC2N(CC(=O)NCc3ccccc3)CCc4cc(OC)c(OC)c...   \n",
       "1-SORA_2_A                 CN(C)c1ccc(NC(=O)Nc2cc(C)nc3c(F)cc(F)cc23)cc1   \n",
       "1-SORA_2_B                 CN(C)c1ccc(NC(=O)Nc2cc(C)nc3c(F)cc(F)cc23)cc1   \n",
       "1-SORA_3               Cc1nc(C(=O)N2CCC[C@H]2Cc3oc(nn3)c4ccccc4)c(s1)...   \n",
       "1-SORA_51_A            COc1ccc(C[C@@H]2N(CCc3cc(OC)c(OC)cc23)[C@@H](C...   \n",
       "1-SORA_51_B            COc1ccc(C[C@@H]2N(CCc3cc(OC)c(OC)cc23)[C@@H](C...   \n",
       "1-SORA_51_C            COc1ccc(C[C@@H]2N(CCc3cc(OC)c(OC)cc23)[C@@H](C...   \n",
       "1-SORA_54              FC1(F)CCN(C[C@@H]1Oc2ccc3ccccc3n2)C(=O)c4ccccc...   \n",
       "15-Met_16              CNC(=O)[C@@H](c1ccccc1)[n+]2ccc3cc(OC)c(OC)cc3...   \n",
       "15-Met_17_A                COc1cc2CCN[C@@H](CCc3ccc(cc3)C(F)(F)F)c2cc1OC   \n",
       "15-Met_17_B                COc1cc2CCN[C@@H](CCc3ccc(cc3)C(F)(F)F)c2cc1OC   \n",
       "15-Met_18              CNC(=O)[C@@H](c1ccccc1)[n+]2ccc3cc(O)c(OC)cc3c...   \n",
       "15-Met_19_A            CNC(=O)[C@H](N1CCc2cc(OC)c(O)cc2[C@@H]1CCc3ccc...   \n",
       "15-Met_19_B            CNC(=O)[C@H](N1CCc2cc(OC)c(O)cc2[C@@H]1CCc3ccc...   \n",
       "15-Met_19_C            CNC(=O)[C@H](N1CCc2cc(OC)c(O)cc2[C@@H]1CCc3ccc...   \n",
       "15-Met_19_D            CNC(=O)[C@H](N1CCc2cc(OC)c(O)cc2[C@@H]1CCc3ccc...   \n",
       "15-Met_19_E            CNC(=O)[C@H](N1CCc2cc(OC)c(O)cc2[C@@H]1CCc3ccc...   \n",
       "2-SORA_52              C[C@@H]1CCN(CCN1C(=O)c2ccccc2n3nccn3)c4nc(C)nc...   \n",
       "2-SORA_53_A            C[C@@H]1CC[C@H](CN1C(=O)c2ccccc2n3nccn3)Oc4ccn...   \n",
       "2-SORA_53_B            CC1CCC(CN1C(=O)c2ccccc2n3nccn3)Oc4ccnc5c(F)cccc45   \n",
       "2-SORA_55_A               CC1CCC(CN1C(=O)c2ccccc2n3nccn3)Oc4ccnc5ccccc45   \n",
       "2-SORA_55_B               CC1CCC(CN1C(=O)c2ccccc2n3nccn3)Oc4ccnc5ccccc45   \n",
       "2-SORA_57_A                                                          NaN   \n",
       "...                                                                  ...   \n",
       "DORA_15_C              CNC(=O)[C@H](N1CCc2cc(OC)c(OC)cc2[C@@H]1CCc3cc...   \n",
       "DORA_20                CSc1cccc(NC(=O)[C@@H]2CCCN2S(=O)(=O)c3ccc(Br)s...   \n",
       "DORA_21                COc1ccc(cc1)S(=O)(=O)N2CCC[C@H]2C(=O)Nc3cccc(S...   \n",
       "DORA_22                                                              NaN   \n",
       "DORA_24_A                   COc1cccc(c1)C(=O)N2CCCCC2CCOc3ccc(Cl)c(Cl)c3   \n",
       "DORA_24_B                   COc1cccc(c1)C(=O)N2CCCCC2CCOc3ccc(Cl)c(Cl)c3   \n",
       "DORA_25_A                    Fc1ccc(OCCC2CCCCN2C(=O)c3ccccc3c4ccccc4)cc1   \n",
       "DORA_25_B                    Fc1ccc(OCCC2CCCCN2C(=O)c3ccccc3c4ccccc4)cc1   \n",
       "DORA_26                Fc1ccc(cc1)C(=O)NC[C@@H]2CCCCN2C(=O)c3ccccc3c4...   \n",
       "DORA_28                Cc1nc(C(=O)N2CCCC[C@H]2CNC(=O)c3cccc4occc34)c(...   \n",
       "DORA_33                Cc1nc(C(=O)N2CCCC[C@H]2CCOc3ccc(F)cc3)c(s1)c4c...   \n",
       "DORA_34                  CCN(CCN(C)c1oc2ccccc2n1)C(=O)c3cc(C)ccc3n4nccn4   \n",
       "DORA_35                  COc1cccc(OC)c1C(=O)N2CCCN(CC2)c3nc4ccc(Cl)cc4s3   \n",
       "DORA_36                Cc1ccc(c(c1)C(=O)N2CCCN(CC2)c3ncc4ccccc4n3)n5n...   \n",
       "DORA_37_A                                                            NaN   \n",
       "DORA_37_B                                                            NaN   \n",
       "DORA_37_C                                                            NaN   \n",
       "DORA_37_D                                                            NaN   \n",
       "DORA_38                C[C@@H]1CCN(CCN1C(=O)c2ccccc2n3nccn3)c4ncc5cc(...   \n",
       "DORA_39                C[C@@H]1CCN(CCN1C(=O)c2cc(C)ccc2n3nccn3)c4oc5c...   \n",
       "DORA_56                C[C@@H]1CC[C@H](CN1C(=O)c2ccccc2n3nccn3)Oc4ncc...   \n",
       "DORA_70                COc1cc(cnc1OC)N2C(=O)N(Cc3c(F)cc(F)cc3F)c4nccc...   \n",
       "DORA_71                Cc1ncc(OC[C@]2(C[C@H]2C(=O)Nc3ccc(F)cn3)c4cccc...   \n",
       "DORA_7_A                                                             NaN   \n",
       "DORA_7_B                                                             NaN   \n",
       "DORA_8_A               Cn1c(SCC(=O)N2CCC[C@H]2C(=O)Nc3ccccc3c4ccccc4)...   \n",
       "DORA_8_B               Cn1c(SCC(=O)N2CCC[C@H]2C(=O)Nc3ccccc3c4ccccc4)...   \n",
       "DORA_9                 CCN(Cc1cc(C)n(C)n1)C(=O)CN(c2cc(ccc2Cl)N(C)C)S...   \n",
       "Filorexant_50          C[C@@H]1CC[C@@H](COc2ccc(F)cn2)CN1C(=O)c3cc(C)...   \n",
       "ORA-74                   CCN(CCn1ccc(n1)c2ccc(F)cn2)C(=O)c3ccccc3n4nccn4   \n",
       "\n",
       "                       OX1_IC50  OX2_IC50   OX1_KI          ...            \\\n",
       "1-SORA-Nalfurafine-71       NaN       NaN      NaN          ...             \n",
       "1-SORA_1                   40.0    1194.0      NaN          ...             \n",
       "1-SORA_10_A               119.0    8152.0      NaN          ...             \n",
       "1-SORA_10_B               119.0    8152.0      NaN          ...             \n",
       "1-SORA_10_C               119.0    8152.0      NaN          ...             \n",
       "1-SORA_10_D               119.0    8152.0      NaN          ...             \n",
       "1-SORA_10_E               119.0    8152.0      NaN          ...             \n",
       "1-SORA_10_F               119.0    8152.0      NaN          ...             \n",
       "1-SORA_2_A                 27.0       NaN    22.00          ...             \n",
       "1-SORA_2_B                 27.0       NaN    22.00          ...             \n",
       "1-SORA_3                    5.1       NaN     1.10          ...             \n",
       "1-SORA_51_A                 6.0     417.0      NaN          ...             \n",
       "1-SORA_51_B                 6.0     417.0      NaN          ...             \n",
       "1-SORA_51_C                 6.0     417.0      NaN          ...             \n",
       "1-SORA_54                   NaN       NaN     1.30          ...             \n",
       "15-Met_16                   NaN       NaN      NaN          ...             \n",
       "15-Met_17_A                 NaN       NaN      NaN          ...             \n",
       "15-Met_17_B                 NaN       NaN      NaN          ...             \n",
       "15-Met_18                   NaN       NaN      NaN          ...             \n",
       "15-Met_19_A                 NaN       NaN    13.00          ...             \n",
       "15-Met_19_B                 NaN       NaN    13.00          ...             \n",
       "15-Met_19_C                 NaN       NaN    13.00          ...             \n",
       "15-Met_19_D                 NaN       NaN    13.00          ...             \n",
       "15-Met_19_E                 NaN       NaN    13.00          ...             \n",
       "2-SORA_52               10000.0      48.0      NaN          ...             \n",
       "2-SORA_53_A              3910.0      18.0   965.00          ...             \n",
       "2-SORA_53_B              3910.0      18.0   965.00          ...             \n",
       "2-SORA_55_A             10000.0      47.0  2700.00          ...             \n",
       "2-SORA_55_B             10000.0      47.0  2700.00          ...             \n",
       "2-SORA_57_A             30000.0     390.0      NaN          ...             \n",
       "...                         ...       ...      ...          ...             \n",
       "DORA_15_C                  13.0       8.0      NaN          ...             \n",
       "DORA_20                    21.0      10.0      NaN          ...             \n",
       "DORA_21                    31.0       7.0      NaN          ...             \n",
       "DORA_22                    60.0      11.0      NaN          ...             \n",
       "DORA_24_A                   NaN       NaN     6.90          ...             \n",
       "DORA_24_B                   NaN       NaN     6.90          ...             \n",
       "DORA_25_A                   NaN       NaN     8.30          ...             \n",
       "DORA_25_B                   NaN       NaN     8.30          ...             \n",
       "DORA_26                     NaN       NaN     9.90          ...             \n",
       "DORA_28                     NaN       NaN     9.40          ...             \n",
       "DORA_33                    12.0      14.0     0.06          ...             \n",
       "DORA_34                    13.0      18.0      NaN          ...             \n",
       "DORA_35                   630.0      98.0      NaN          ...             \n",
       "DORA_36                    29.0      27.0      NaN          ...             \n",
       "DORA_37_A                  98.0     136.0      NaN          ...             \n",
       "DORA_37_B                  98.0     136.0      NaN          ...             \n",
       "DORA_37_C                  98.0     136.0      NaN          ...             \n",
       "DORA_37_D                  98.0     136.0      NaN          ...             \n",
       "DORA_38                    27.0      27.0      NaN          ...             \n",
       "DORA_39                    50.0      56.0      NaN          ...             \n",
       "DORA_56                    33.0      25.0    11.00          ...             \n",
       "DORA_70                     NaN       NaN      NaN          ...             \n",
       "DORA_71                     NaN       NaN     5.70          ...             \n",
       "DORA_7_A                    NaN       NaN      NaN          ...             \n",
       "DORA_7_B                    NaN       NaN      NaN          ...             \n",
       "DORA_8_A                    NaN       NaN     3.00          ...             \n",
       "DORA_8_B                    NaN       NaN     3.00          ...             \n",
       "DORA_9                      6.0       4.0      NaN          ...             \n",
       "Filorexant_50              11.0      11.0     2.20          ...             \n",
       "ORA-74                      NaN       NaN      NaN          ...             \n",
       "\n",
       "                       LOG_OX1_KI  LOG_OX2_KI  XP_SCORE  SP_SCORE  \\\n",
       "1-SORA-Nalfurafine-71         NaN         NaN    -7.045    -6.322   \n",
       "1-SORA_1                      NaN         NaN    -7.516    -6.359   \n",
       "1-SORA_10_A                   NaN         NaN    -7.704    -7.247   \n",
       "1-SORA_10_B                   NaN         NaN    -7.994    -6.294   \n",
       "1-SORA_10_C                   NaN         NaN    -6.172    -5.723   \n",
       "1-SORA_10_D                   NaN         NaN    -6.775    -5.748   \n",
       "1-SORA_10_E                   NaN         NaN    -5.245    -5.543   \n",
       "1-SORA_10_F                   NaN         NaN    -7.764    -6.705   \n",
       "1-SORA_2_A                   1.34        3.15    -6.781    -7.306   \n",
       "1-SORA_2_B                   1.34        3.15    -5.448    -4.852   \n",
       "1-SORA_3                     0.04        2.11    -9.309    -8.815   \n",
       "1-SORA_51_A                   NaN         NaN    -6.469    -5.935   \n",
       "1-SORA_51_B                   NaN         NaN    -6.739    -6.507   \n",
       "1-SORA_51_C                   NaN         NaN    -6.808    -6.832   \n",
       "1-SORA_54                    0.11        2.72    -8.213    -8.305   \n",
       "15-Met_16                     NaN         NaN    -6.254    -6.965   \n",
       "15-Met_17_A                   NaN         NaN    -6.588    -7.366   \n",
       "15-Met_17_B                   NaN         NaN    -4.991    -4.557   \n",
       "15-Met_18                     NaN         NaN    -6.122    -6.948   \n",
       "15-Met_19_A                  1.11        0.90    -6.844    -5.907   \n",
       "15-Met_19_B                  1.11        0.90    -7.187    -5.519   \n",
       "15-Met_19_C                  1.11        0.90    -5.572    -5.128   \n",
       "15-Met_19_D                  1.11        0.90    -4.121    -4.334   \n",
       "15-Met_19_E                  1.11        0.90    -4.364    -3.034   \n",
       "2-SORA_52                     NaN         NaN    -7.762    -8.439   \n",
       "2-SORA_53_A                  2.98       -0.22    -8.040    -9.001   \n",
       "2-SORA_53_B                  2.98       -0.22    -7.722    -8.569   \n",
       "2-SORA_55_A                  3.43        0.83    -8.434    -8.963   \n",
       "2-SORA_55_B                  3.43        0.83    -6.418    -7.019   \n",
       "2-SORA_57_A                   NaN         NaN    -7.769    -8.596   \n",
       "...                           ...         ...       ...       ...   \n",
       "DORA_15_C                     NaN         NaN    -5.190    -5.382   \n",
       "DORA_20                       NaN         NaN    -6.862    -6.926   \n",
       "DORA_21                       NaN         NaN    -6.955    -7.061   \n",
       "DORA_22                       NaN         NaN    -7.689    -7.412   \n",
       "DORA_24_A                    0.84        0.80    -8.671    -7.599   \n",
       "DORA_24_B                    0.84        0.80    -9.351    -8.253   \n",
       "DORA_25_A                    0.92        0.89    -9.670    -8.167   \n",
       "DORA_25_B                    0.92        0.89    -8.858    -8.777   \n",
       "DORA_26                      1.00        0.98    -8.826    -7.686   \n",
       "DORA_28                      0.97        0.98    -9.497    -8.654   \n",
       "DORA_33                     -1.22        0.00    -8.579    -8.004   \n",
       "DORA_34                       NaN         NaN    -8.032    -7.640   \n",
       "DORA_35                       NaN         NaN    -7.746    -8.368   \n",
       "DORA_36                       NaN         NaN    -8.106    -9.310   \n",
       "DORA_37_A                     NaN         NaN    -8.329    -9.545   \n",
       "DORA_37_B                     NaN         NaN    -6.952    -6.555   \n",
       "DORA_37_C                     NaN         NaN    -8.331    -9.430   \n",
       "DORA_37_D                     NaN         NaN    -8.331    -9.430   \n",
       "DORA_38                       NaN         NaN    -8.577    -9.872   \n",
       "DORA_39                       NaN         NaN    -8.543    -9.607   \n",
       "DORA_56                      1.04       -0.52    -8.399    -8.760   \n",
       "DORA_70                       NaN         NaN    -6.239    -6.804   \n",
       "DORA_71                      0.76        0.48    -7.491    -7.568   \n",
       "DORA_7_A                      NaN         NaN    -9.753    -8.902   \n",
       "DORA_7_B                      NaN         NaN    -7.698    -7.558   \n",
       "DORA_8_A                     0.48       -0.70    -9.062    -8.323   \n",
       "DORA_8_B                     0.48       -0.70    -6.672    -7.630   \n",
       "DORA_9                        NaN         NaN    -7.824    -9.303   \n",
       "Filorexant_50                 NaN       -0.52    -9.175    -9.273   \n",
       "ORA-74                        NaN         NaN    -8.008    -8.374   \n",
       "\n",
       "                       XP_VINA_RESCORED  VINA_SCORE  SP_SCORE_NORMALIZED  \\\n",
       "1-SORA-Nalfurafine-71          -7.84994   -10.58077             0.480842   \n",
       "1-SORA_1                       -7.94440    -9.73144             0.486253   \n",
       "1-SORA_10_A                    -6.93174    -9.78688             0.616116   \n",
       "1-SORA_10_B                    -5.58912    -8.80644             0.476748   \n",
       "1-SORA_10_C                    -5.26310    -9.25034             0.393244   \n",
       "1-SORA_10_D                    -6.30031    -8.84881             0.396900   \n",
       "1-SORA_10_E                    -6.25367    -8.92906             0.366920   \n",
       "1-SORA_10_F                    -6.16872    -9.37831             0.536853   \n",
       "1-SORA_2_A                     -1.85917    -9.13417             0.624744   \n",
       "1-SORA_2_B                     -6.50922    -8.83383             0.265867   \n",
       "1-SORA_3                       -9.46244   -10.44695             0.845423   \n",
       "1-SORA_51_A                    -5.44301    -8.67360             0.424247   \n",
       "1-SORA_51_B                    -4.68786    -7.75531             0.507897   \n",
       "1-SORA_51_C                    -6.07052    -8.16185             0.555426   \n",
       "1-SORA_54                      -9.19223   -11.20412             0.770839   \n",
       "15-Met_16                      -6.99742    -9.92814             0.574876   \n",
       "15-Met_17_A                    -7.11870    -8.97823             0.633519   \n",
       "15-Met_17_B                    -7.91621    -9.30498             0.222726   \n",
       "15-Met_18                      -7.27500    -8.31567             0.572390   \n",
       "15-Met_19_A                    -6.20519    -9.79592             0.420152   \n",
       "15-Met_19_B                    -6.88515    -8.95321             0.363410   \n",
       "15-Met_19_C                    -6.34874    -8.72659             0.306230   \n",
       "15-Met_19_D                    -5.64277    -9.09011             0.190114   \n",
       "15-Met_19_E                    -7.41529    -9.95379             0.000000   \n",
       "2-SORA_52                      -9.24998    -9.09583             0.790436   \n",
       "2-SORA_53_A                    -9.76327   -10.66169             0.872624   \n",
       "2-SORA_53_B                   -10.17058   -10.24539             0.809447   \n",
       "2-SORA_55_A                   -10.73410   -10.77591             0.867066   \n",
       "2-SORA_55_B                   -10.58639   -10.75820             0.582773   \n",
       "2-SORA_57_A                    -8.16332    -9.49154             0.813396   \n",
       "...                                 ...         ...                  ...   \n",
       "DORA_15_C                      -4.20017    -9.54520             0.343375   \n",
       "DORA_20                        -5.52487    -8.47880             0.569172   \n",
       "DORA_21                        -5.50000    -8.81092             0.588915   \n",
       "DORA_22                        -6.67519    -9.29904             0.640246   \n",
       "DORA_24_A                      -6.88486    -9.09619             0.667593   \n",
       "DORA_24_B                      -6.83930    -8.53202             0.763235   \n",
       "DORA_25_A                      -8.58280    -9.13305             0.750658   \n",
       "DORA_25_B                      -9.81595   -10.24676             0.839865   \n",
       "DORA_26                        -8.46544   -10.45391             0.680316   \n",
       "DORA_28                       -10.20536   -10.52630             0.821878   \n",
       "DORA_33                        -5.89669    -9.97311             0.726821   \n",
       "DORA_34                        -7.88638    -9.47723             0.673589   \n",
       "DORA_35                        -8.64923    -9.17953             0.780053   \n",
       "DORA_36                        -9.42452   -10.66149             0.917812   \n",
       "DORA_37_A                      -9.90318   -10.60320             0.952179   \n",
       "DORA_37_B                      -8.72645   -10.50558             0.514917   \n",
       "DORA_37_C                      -9.39447   -10.78657             0.935361   \n",
       "DORA_37_D                      -9.39447   -11.77609             0.935361   \n",
       "DORA_38                       -11.05005   -10.83014             1.000000   \n",
       "DORA_39                       -11.35657   -10.76667             0.961246   \n",
       "DORA_56                        -9.60858   -11.11799             0.837379   \n",
       "DORA_70                        -7.60250    -9.30130             0.551331   \n",
       "DORA_71                        -5.89183   -10.35206             0.663059   \n",
       "DORA_7_A                       -9.58829   -11.13765             0.858146   \n",
       "DORA_7_B                       -9.50445   -10.62660             0.661597   \n",
       "DORA_8_A                       -9.24871   -11.22058             0.773472   \n",
       "DORA_8_B                       -6.75233   -11.31552             0.672126   \n",
       "DORA_9                         -3.97433    -8.73775             0.916789   \n",
       "Filorexant_50                  -7.95011   -10.32812             0.912401   \n",
       "ORA-74                         -8.03789    -9.70245             0.780930   \n",
       "\n",
       "                       XP_SCORE_NORMALIZED  XP_VINA_RESCORED_NORMALIZED  \\\n",
       "1-SORA-Nalfurafine-71             0.535348                     0.644228   \n",
       "1-SORA_1                          0.589667                     0.653812   \n",
       "1-SORA_10_A                       0.611348                     0.551071   \n",
       "1-SORA_10_B                       0.644793                     0.414853   \n",
       "1-SORA_10_C                       0.434667                     0.381776   \n",
       "1-SORA_10_D                       0.504209                     0.487008   \n",
       "1-SORA_10_E                       0.327759                     0.482276   \n",
       "1-SORA_10_F                       0.618268                     0.473657   \n",
       "1-SORA_2_A                        0.504901                     0.036424   \n",
       "1-SORA_2_B                        0.351171                     0.508203   \n",
       "1-SORA_3                          0.796448                     0.807828   \n",
       "1-SORA_51_A                       0.468919                     0.400029   \n",
       "1-SORA_51_B                       0.500058                     0.323414   \n",
       "1-SORA_51_C                       0.508015                     0.463694   \n",
       "1-SORA_54                         0.670050                     0.780413   \n",
       "15-Met_16                         0.444124                     0.557735   \n",
       "15-Met_17_A                       0.482643                     0.570039   \n",
       "15-Met_17_B                       0.298466                     0.650952   \n",
       "15-Met_18                         0.428901                     0.585897   \n",
       "15-Met_19_A                       0.512167                     0.477357   \n",
       "15-Met_19_B                       0.551724                     0.546344   \n",
       "15-Met_19_C                       0.365471                     0.491922   \n",
       "15-Met_19_D                       0.198132                     0.420296   \n",
       "15-Met_19_E                       0.226156                     0.600130   \n",
       "2-SORA_52                         0.618037                     0.786272   \n",
       "2-SORA_53_A                       0.650098                     0.838349   \n",
       "2-SORA_53_B                       0.613424                     0.879673   \n",
       "2-SORA_55_A                       0.695537                     0.936846   \n",
       "2-SORA_55_B                       0.463038                     0.921860   \n",
       "2-SORA_57_A                       0.618844                     0.676023   \n",
       "...                                    ...                          ...   \n",
       "DORA_15_C                         0.321416                     0.273934   \n",
       "DORA_20                           0.514243                     0.408334   \n",
       "DORA_21                           0.524968                     0.405811   \n",
       "DORA_22                           0.609618                     0.525042   \n",
       "DORA_24_A                         0.722869                     0.546315   \n",
       "DORA_24_B                         0.801292                     0.541692   \n",
       "DORA_25_A                         0.838081                     0.718582   \n",
       "DORA_25_B                         0.744435                     0.843694   \n",
       "DORA_26                           0.740745                     0.706675   \n",
       "DORA_28                           0.818129                     0.883202   \n",
       "DORA_33                           0.712259                     0.446058   \n",
       "DORA_34                           0.649175                     0.647926   \n",
       "DORA_35                           0.616192                     0.725322   \n",
       "DORA_36                           0.657710                     0.803980   \n",
       "DORA_37_A                         0.683428                     0.852544   \n",
       "DORA_37_B                         0.524622                     0.733156   \n",
       "DORA_37_C                         0.683658                     0.800932   \n",
       "DORA_37_D                         0.683658                     0.800932   \n",
       "DORA_38                           0.712029                     0.968901   \n",
       "DORA_39                           0.708107                     1.000000   \n",
       "DORA_56                           0.691500                     0.822654   \n",
       "DORA_70                           0.442394                     0.619124   \n",
       "DORA_71                           0.586784                     0.445565   \n",
       "DORA_7_A                          0.847653                     0.820596   \n",
       "DORA_7_B                          0.610656                     0.812090   \n",
       "DORA_8_A                          0.767962                     0.786143   \n",
       "DORA_8_B                          0.492331                     0.532868   \n",
       "DORA_9                            0.625187                     0.251021   \n",
       "Filorexant_50                     0.780994                     0.654391   \n",
       "ORA-74                            0.646408                     0.663297   \n",
       "\n",
       "                       VINA_SCORE_NORMALIZED  \n",
       "1-SORA-Nalfurafine-71               0.764227  \n",
       "1-SORA_1                            0.596699  \n",
       "1-SORA_10_A                         0.607635  \n",
       "1-SORA_10_B                         0.414246  \n",
       "1-SORA_10_C                         0.501804  \n",
       "1-SORA_10_D                         0.422603  \n",
       "1-SORA_10_E                         0.438432  \n",
       "1-SORA_10_F                         0.527045  \n",
       "1-SORA_2_A                          0.478890  \n",
       "1-SORA_2_B                          0.419649  \n",
       "1-SORA_3                            0.737831  \n",
       "1-SORA_51_A                         0.388044  \n",
       "1-SORA_51_B                         0.206914  \n",
       "1-SORA_51_C                         0.287103  \n",
       "1-SORA_54                           0.887181  \n",
       "15-Met_16                           0.635498  \n",
       "15-Met_17_A                         0.448131  \n",
       "15-Met_17_B                         0.512581  \n",
       "15-Met_18                           0.317443  \n",
       "15-Met_19_A                         0.609418  \n",
       "15-Met_19_B                         0.443196  \n",
       "15-Met_19_C                         0.398496  \n",
       "15-Met_19_D                         0.470199  \n",
       "15-Met_19_E                         0.640557  \n",
       "2-SORA_52                           0.471327  \n",
       "2-SORA_53_A                         0.780188  \n",
       "2-SORA_53_B                         0.698074  \n",
       "2-SORA_55_A                         0.802718  \n",
       "2-SORA_55_B                         0.799224  \n",
       "2-SORA_57_A                         0.549380  \n",
       "...                                      ...  \n",
       "DORA_15_C                           0.559964  \n",
       "DORA_20                             0.349620  \n",
       "DORA_21                             0.415130  \n",
       "DORA_22                             0.511410  \n",
       "DORA_24_A                           0.471398  \n",
       "DORA_24_B                           0.360117  \n",
       "DORA_25_A                           0.478669  \n",
       "DORA_25_B                           0.698345  \n",
       "DORA_26                             0.739204  \n",
       "DORA_28                             0.753483  \n",
       "DORA_33                             0.644368  \n",
       "DORA_34                             0.546557  \n",
       "DORA_35                             0.487837  \n",
       "DORA_36                             0.780149  \n",
       "DORA_37_A                           0.768651  \n",
       "DORA_37_B                           0.749396  \n",
       "DORA_37_C                           0.804820  \n",
       "DORA_37_D                           1.000000  \n",
       "DORA_38                             0.813414  \n",
       "DORA_39                             0.800895  \n",
       "DORA_56                             0.870192  \n",
       "DORA_70                             0.511856  \n",
       "DORA_71                             0.719115  \n",
       "DORA_7_A                            0.874070  \n",
       "DORA_7_B                            0.773267  \n",
       "DORA_8_A                            0.890427  \n",
       "DORA_8_B                            0.909154  \n",
       "DORA_9                              0.400697  \n",
       "Filorexant_50                       0.714393  \n",
       "ORA-74                              0.590981  \n",
       "\n",
       "[133 rows x 23 columns]"
      ]
     },
     "execution_count": 8,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "scores_4S0V"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "## Relationship between docking scores"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "The deviations from a straight line in the scatterplots below are due solely to the differences in the scoring functions present in Glide and Vina."
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 9,
   "metadata": {
    "scrolled": true
   },
   "outputs": [
    {
     "data": {
      "image/png": "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\n",
      "text/plain": [
       "<matplotlib.figure.Figure at 0x7fb834672470>"
      ]
     },
     "metadata": {},
     "output_type": "display_data"
    }
   ],
   "source": [
    "import matplotlib.pyplot as plt\n",
    "\n",
    "plt.scatter(scores_4S0V.XP_SCORE, scores_4S0V.XP_VINA_RESCORED, label=None)\n",
    "# Labels\n",
    "plt.title(\"Glide XP score vs Vina rescore for Glide XP poses\\n(Same poses, different scoring functions)\")\n",
    "plt.xlabel(\"Glide XP score\")\n",
    "plt.ylabel(\"Vina rescore of Glide XP pose\")\n",
    "#plt.legend(loc=\"lower right\")\n",
    "plt.savefig(\"figures/Glide_XP_vs_Vina_rescore.svg\", format=\"svg\")"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 10,
   "metadata": {},
   "outputs": [
    {
     "data": {
      "image/png": "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\n",
      "text/plain": [
       "<matplotlib.figure.Figure at 0x7fb8345ff978>"
      ]
     },
     "metadata": {},
     "output_type": "display_data"
    }
   ],
   "source": [
    "# Scatterplot\n",
    "plt.scatter(scores_4S0V.VINA_SCORE, scores_4S0V.XP_VINA_RESCORED, label=None)\n",
    "# Draw line y = x\n",
    "plt.plot([-12, -2], [-12, -2], ls=\"--\", c=\".3\", label='y = x')\n",
    "# Labels\n",
    "plt.title(\"Score of top Vina pose vs. Vina rescore of Glide poses\\n(Different poses, same scoring function)\")\n",
    "plt.xlabel(\"Vina score of top Vina poses\")\n",
    "plt.ylabel(\"Vina score of Glide poses\")\n",
    "plt.legend(loc=\"lower right\")\n",
    "plt.savefig(\"figures/Vina_pose_vs_Glide_pose.svg\", format=\"svg\")"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "## ROC curves"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 11,
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/html": [
       "<div>\n",
       "<style scoped>\n",
       "    .dataframe tbody tr th:only-of-type {\n",
       "        vertical-align: middle;\n",
       "    }\n",
       "\n",
       "    .dataframe tbody tr th {\n",
       "        vertical-align: top;\n",
       "    }\n",
       "\n",
       "    .dataframe thead th {\n",
       "        text-align: right;\n",
       "    }\n",
       "</style>\n",
       "<table border=\"1\" class=\"dataframe\">\n",
       "  <thead>\n",
       "    <tr style=\"text-align: right;\">\n",
       "      <th></th>\n",
       "      <th>NAME</th>\n",
       "      <th>LIG_TYPE</th>\n",
       "      <th>CHEMBLID</th>\n",
       "      <th>PUBCHEM_CID</th>\n",
       "      <th>SYNONYMS</th>\n",
       "      <th>LIGPREP_SMILES</th>\n",
       "      <th>CANONICAL_SMILES</th>\n",
       "      <th>OX1_IC50</th>\n",
       "      <th>OX2_IC50</th>\n",
       "      <th>OX1_KI</th>\n",
       "      <th>...</th>\n",
       "      <th>pIC50_OX1</th>\n",
       "      <th>pIC50_OX2</th>\n",
       "      <th>LOG_OX1_KI</th>\n",
       "      <th>LOG_OX2_KI</th>\n",
       "      <th>XP_SCORE</th>\n",
       "      <th>SP_SCORE</th>\n",
       "      <th>XP_VINA_RESCORED</th>\n",
       "      <th>VINA_SCORE</th>\n",
       "      <th>VINAXB_SCORE</th>\n",
       "      <th>ACTIVITY</th>\n",
       "    </tr>\n",
       "  </thead>\n",
       "  <tbody>\n",
       "    <tr>\n",
       "      <th>1-SORA-Nalfurafine-71</th>\n",
       "      <td>1-SORA-Nalfurafine-71</td>\n",
       "      <td>1-SORA</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>c1(ccccc1S(=O)(=O)N1[C@@H]2Cc3c4[C@@]5([C@]2(C...</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>...</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>-7.045</td>\n",
       "      <td>-6.322</td>\n",
       "      <td>-7.84994</td>\n",
       "      <td>-10.58077</td>\n",
       "      <td>-10.6</td>\n",
       "      <td>0.0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>1-SORA_1</th>\n",
       "      <td>1-SORA_1</td>\n",
       "      <td>1-SORA</td>\n",
       "      <td>CHEMBL291536</td>\n",
       "      <td>6604926.0</td>\n",
       "      <td>SB-334867-A|SB-334867</td>\n",
       "      <td>c12cc(ccc1nc(o2)C)NC(=O)Nc1c2c(ncc1)cccn2</td>\n",
       "      <td>Cc1oc2cc(NC(=O)Nc3ccnc4cccnc34)ccc2n1</td>\n",
       "      <td>40.0</td>\n",
       "      <td>1194.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>...</td>\n",
       "      <td>1.60</td>\n",
       "      <td>3.08</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>-7.516</td>\n",
       "      <td>-6.359</td>\n",
       "      <td>-7.94440</td>\n",
       "      <td>-9.73144</td>\n",
       "      <td>-9.6</td>\n",
       "      <td>0.0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>1-SORA_10_A</th>\n",
       "      <td>1-SORA_10</td>\n",
       "      <td>1-SORA</td>\n",
       "      <td>CHEMBL490489</td>\n",
       "      <td>10278102.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>c1c(c(cc2c1CCN([C@H]2Cc1cc(c(cc1)OC)OC)CC(=O)N...</td>\n",
       "      <td>COc1ccc(CC2N(CC(=O)NCc3ccccc3)CCc4cc(OC)c(OC)c...</td>\n",
       "      <td>119.0</td>\n",
       "      <td>8152.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>...</td>\n",
       "      <td>2.08</td>\n",
       "      <td>3.91</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>-7.704</td>\n",
       "      <td>-7.247</td>\n",
       "      <td>-6.93174</td>\n",
       "      <td>-9.78688</td>\n",
       "      <td>-9.5</td>\n",
       "      <td>0.0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>1-SORA_10_B</th>\n",
       "      <td>1-SORA_10</td>\n",
       "      <td>1-SORA</td>\n",
       "      <td>CHEMBL490489</td>\n",
       "      <td>10278102.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>c1c(c(cc2c1CCN([C@@H]2Cc1cc(c(cc1)OC)OC)CC(=O)...</td>\n",
       "      <td>COc1ccc(CC2N(CC(=O)NCc3ccccc3)CCc4cc(OC)c(OC)c...</td>\n",
       "      <td>119.0</td>\n",
       "      <td>8152.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>...</td>\n",
       "      <td>2.08</td>\n",
       "      <td>3.91</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>-7.994</td>\n",
       "      <td>-6.294</td>\n",
       "      <td>-5.58912</td>\n",
       "      <td>-8.80644</td>\n",
       "      <td>-8.8</td>\n",
       "      <td>0.0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>1-SORA_10_C</th>\n",
       "      <td>1-SORA_10</td>\n",
       "      <td>1-SORA</td>\n",
       "      <td>CHEMBL490489</td>\n",
       "      <td>10278102.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>c1c(c(cc2c1CC[N@H+]([C@H]2Cc1cc(c(cc1)OC)OC)CC...</td>\n",
       "      <td>COc1ccc(CC2N(CC(=O)NCc3ccccc3)CCc4cc(OC)c(OC)c...</td>\n",
       "      <td>119.0</td>\n",
       "      <td>8152.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>...</td>\n",
       "      <td>2.08</td>\n",
       "      <td>3.91</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>-6.172</td>\n",
       "      <td>-5.723</td>\n",
       "      <td>-5.26310</td>\n",
       "      <td>-9.25034</td>\n",
       "      <td>-9.3</td>\n",
       "      <td>0.0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>1-SORA_10_D</th>\n",
       "      <td>1-SORA_10</td>\n",
       "      <td>1-SORA</td>\n",
       "      <td>CHEMBL490489</td>\n",
       "      <td>10278102.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>c1c(c(cc2c1CC[N@H+]([C@@H]2Cc1cc(c(cc1)OC)OC)C...</td>\n",
       "      <td>COc1ccc(CC2N(CC(=O)NCc3ccccc3)CCc4cc(OC)c(OC)c...</td>\n",
       "      <td>119.0</td>\n",
       "      <td>8152.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>...</td>\n",
       "      <td>2.08</td>\n",
       "      <td>3.91</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>-6.775</td>\n",
       "      <td>-5.748</td>\n",
       "      <td>-6.30031</td>\n",
       "      <td>-8.84881</td>\n",
       "      <td>-8.8</td>\n",
       "      <td>0.0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>1-SORA_10_E</th>\n",
       "      <td>1-SORA_10</td>\n",
       "      <td>1-SORA</td>\n",
       "      <td>CHEMBL490489</td>\n",
       "      <td>10278102.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>c1c(c(cc2c1CC[N@@H+]([C@H]2Cc1cc(c(cc1)OC)OC)C...</td>\n",
       "      <td>COc1ccc(CC2N(CC(=O)NCc3ccccc3)CCc4cc(OC)c(OC)c...</td>\n",
       "      <td>119.0</td>\n",
       "      <td>8152.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>...</td>\n",
       "      <td>2.08</td>\n",
       "      <td>3.91</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>-5.245</td>\n",
       "      <td>-5.543</td>\n",
       "      <td>-6.25367</td>\n",
       "      <td>-8.92906</td>\n",
       "      <td>-9.0</td>\n",
       "      <td>0.0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>1-SORA_10_F</th>\n",
       "      <td>1-SORA_10</td>\n",
       "      <td>1-SORA</td>\n",
       "      <td>CHEMBL490489</td>\n",
       "      <td>10278102.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>c1c(c(cc2c1CC[N@@H+]([C@@H]2Cc1cc(c(cc1)OC)OC)...</td>\n",
       "      <td>COc1ccc(CC2N(CC(=O)NCc3ccccc3)CCc4cc(OC)c(OC)c...</td>\n",
       "      <td>119.0</td>\n",
       "      <td>8152.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>...</td>\n",
       "      <td>2.08</td>\n",
       "      <td>3.91</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>-7.764</td>\n",
       "      <td>-6.705</td>\n",
       "      <td>-6.16872</td>\n",
       "      <td>-9.37831</td>\n",
       "      <td>-9.4</td>\n",
       "      <td>0.0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>1-SORA_2_A</th>\n",
       "      <td>1-SORA_2</td>\n",
       "      <td>1-SORA</td>\n",
       "      <td>CHEMBL1334465</td>\n",
       "      <td>4331799.0</td>\n",
       "      <td>SB-408124</td>\n",
       "      <td>c1cc(ccc1N(C)C)NC(=O)Nc1c2c(nc(c1)C)c(cc(c2)F)F</td>\n",
       "      <td>CN(C)c1ccc(NC(=O)Nc2cc(C)nc3c(F)cc(F)cc23)cc1</td>\n",
       "      <td>27.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>22.00</td>\n",
       "      <td>...</td>\n",
       "      <td>1.43</td>\n",
       "      <td>NaN</td>\n",
       "      <td>1.34</td>\n",
       "      <td>3.15</td>\n",
       "      <td>-6.781</td>\n",
       "      <td>-7.306</td>\n",
       "      <td>-1.85917</td>\n",
       "      <td>-9.13417</td>\n",
       "      <td>-9.1</td>\n",
       "      <td>0.0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>1-SORA_2_B</th>\n",
       "      <td>1-SORA_2</td>\n",
       "      <td>1-SORA</td>\n",
       "      <td>CHEMBL1334465</td>\n",
       "      <td>4331799.0</td>\n",
       "      <td>SB-408124</td>\n",
       "      <td>c1cc(ccc1[NH+](C)C)NC(=O)Nc1c2c(nc(c1)C)c(cc(c...</td>\n",
       "      <td>CN(C)c1ccc(NC(=O)Nc2cc(C)nc3c(F)cc(F)cc23)cc1</td>\n",
       "      <td>27.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>22.00</td>\n",
       "      <td>...</td>\n",
       "      <td>1.43</td>\n",
       "      <td>NaN</td>\n",
       "      <td>1.34</td>\n",
       "      <td>3.15</td>\n",
       "      <td>-5.448</td>\n",
       "      <td>-4.852</td>\n",
       "      <td>-6.50922</td>\n",
       "      <td>-8.83383</td>\n",
       "      <td>-8.8</td>\n",
       "      <td>0.0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>1-SORA_3</th>\n",
       "      <td>1-SORA_3</td>\n",
       "      <td>1-SORA</td>\n",
       "      <td>CHEMBL2110363</td>\n",
       "      <td>10204153.0</td>\n",
       "      <td>SB-674042</td>\n",
       "      <td>c1cc(ccc1)c1nnc(o1)C[C@H]1N(CCC1)C(=O)c1nc(sc1...</td>\n",
       "      <td>Cc1nc(C(=O)N2CCC[C@H]2Cc3oc(nn3)c4ccccc4)c(s1)...</td>\n",
       "      <td>5.1</td>\n",
       "      <td>NaN</td>\n",
       "      <td>1.10</td>\n",
       "      <td>...</td>\n",
       "      <td>0.71</td>\n",
       "      <td>NaN</td>\n",
       "      <td>0.04</td>\n",
       "      <td>2.11</td>\n",
       "      <td>-9.309</td>\n",
       "      <td>-8.815</td>\n",
       "      <td>-9.46244</td>\n",
       "      <td>-10.44695</td>\n",
       "      <td>-10.4</td>\n",
       "      <td>0.0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>1-SORA_51_A</th>\n",
       "      <td>1-SORA_51</td>\n",
       "      <td>1-SORA</td>\n",
       "      <td>CHEMBL2413367</td>\n",
       "      <td>54765113.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>c1(cc2c(cc1OC)CC[N@@H+]([C@H]2Cc1cc(c(cc1)OC)O...</td>\n",
       "      <td>COc1ccc(C[C@@H]2N(CCc3cc(OC)c(OC)cc23)[C@@H](C...</td>\n",
       "      <td>6.0</td>\n",
       "      <td>417.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>...</td>\n",
       "      <td>0.78</td>\n",
       "      <td>2.62</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>-6.469</td>\n",
       "      <td>-5.935</td>\n",
       "      <td>-5.44301</td>\n",
       "      <td>-8.67360</td>\n",
       "      <td>-8.3</td>\n",
       "      <td>0.0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>1-SORA_51_B</th>\n",
       "      <td>1-SORA_51</td>\n",
       "      <td>1-SORA</td>\n",
       "      <td>CHEMBL2413367</td>\n",
       "      <td>54765113.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>c1(cc2c(cc1OC)CC[N@H+]([C@H]2Cc1cc(c(cc1)OC)OC...</td>\n",
       "      <td>COc1ccc(C[C@@H]2N(CCc3cc(OC)c(OC)cc23)[C@@H](C...</td>\n",
       "      <td>6.0</td>\n",
       "      <td>417.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>...</td>\n",
       "      <td>0.78</td>\n",
       "      <td>2.62</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>-6.739</td>\n",
       "      <td>-6.507</td>\n",
       "      <td>-4.68786</td>\n",
       "      <td>-7.75531</td>\n",
       "      <td>-8.0</td>\n",
       "      <td>0.0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>1-SORA_51_C</th>\n",
       "      <td>1-SORA_51</td>\n",
       "      <td>1-SORA</td>\n",
       "      <td>CHEMBL2413367</td>\n",
       "      <td>54765113.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>c1(cc2c(cc1OC)CCN([C@H]2Cc1cc(c(cc1)OC)OC)[C@@...</td>\n",
       "      <td>COc1ccc(C[C@@H]2N(CCc3cc(OC)c(OC)cc23)[C@@H](C...</td>\n",
       "      <td>6.0</td>\n",
       "      <td>417.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>...</td>\n",
       "      <td>0.78</td>\n",
       "      <td>2.62</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>-6.808</td>\n",
       "      <td>-6.832</td>\n",
       "      <td>-6.07052</td>\n",
       "      <td>-8.16185</td>\n",
       "      <td>-8.3</td>\n",
       "      <td>0.0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>1-SORA_54</th>\n",
       "      <td>1-SORA_54</td>\n",
       "      <td>1-SORA</td>\n",
       "      <td>CHEMBL3394848</td>\n",
       "      <td>77107594.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>c1cc(c(cc1)C(=O)N1C[C@@H](C(CC1)(F)F)Oc1nc2c(c...</td>\n",
       "      <td>FC1(F)CCN(C[C@@H]1Oc2ccc3ccccc3n2)C(=O)c4ccccc...</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>1.30</td>\n",
       "      <td>...</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>0.11</td>\n",
       "      <td>2.72</td>\n",
       "      <td>-8.213</td>\n",
       "      <td>-8.305</td>\n",
       "      <td>-9.19223</td>\n",
       "      <td>-11.20412</td>\n",
       "      <td>-11.2</td>\n",
       "      <td>0.0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>15-Met_16</th>\n",
       "      <td>15-Met_16</td>\n",
       "      <td>DORA</td>\n",
       "      <td>CHEMBL3542208</td>\n",
       "      <td>102128903.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>c1([n+](ccc2c1cc(c(c2)OC)OC)[C@@H](C(=O)NC)c1c...</td>\n",
       "      <td>CNC(=O)[C@@H](c1ccccc1)[n+]2ccc3cc(OC)c(OC)cc3...</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>...</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>-6.254</td>\n",
       "      <td>-6.965</td>\n",
       "      <td>-6.99742</td>\n",
       "      <td>-9.92814</td>\n",
       "      <td>-9.9</td>\n",
       "      <td>1.0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>15-Met_17_A</th>\n",
       "      <td>15-Met_17</td>\n",
       "      <td>DORA</td>\n",
       "      <td>CHEMBL3542244</td>\n",
       "      <td>44133419.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>[C@H]1([NH2+]CCc2c1cc(c(c2)OC)OC)CCc1ccc(cc1)C...</td>\n",
       "      <td>COc1cc2CCN[C@@H](CCc3ccc(cc3)C(F)(F)F)c2cc1OC</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>...</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>-6.588</td>\n",
       "      <td>-7.366</td>\n",
       "      <td>-7.11870</td>\n",
       "      <td>-8.97823</td>\n",
       "      <td>-9.0</td>\n",
       "      <td>1.0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>15-Met_17_B</th>\n",
       "      <td>15-Met_17</td>\n",
       "      <td>DORA</td>\n",
       "      <td>CHEMBL3542244</td>\n",
       "      <td>44133419.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>[C@H]1(NCCc2c1cc(c(c2)OC)OC)CCc1ccc(cc1)C(F)(F)F</td>\n",
       "      <td>COc1cc2CCN[C@@H](CCc3ccc(cc3)C(F)(F)F)c2cc1OC</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>...</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>-4.991</td>\n",
       "      <td>-4.557</td>\n",
       "      <td>-7.91621</td>\n",
       "      <td>-9.30498</td>\n",
       "      <td>-9.3</td>\n",
       "      <td>1.0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>15-Met_18</th>\n",
       "      <td>15-Met_18</td>\n",
       "      <td>DORA</td>\n",
       "      <td>CHEMBL3542266</td>\n",
       "      <td>118753420.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>c1([n+](ccc2c1cc(c(c2)O)OC)[C@@H](C(=O)NC)c1cc...</td>\n",
       "      <td>CNC(=O)[C@@H](c1ccccc1)[n+]2ccc3cc(O)c(OC)cc3c...</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>...</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>-6.122</td>\n",
       "      <td>-6.948</td>\n",
       "      <td>-7.27500</td>\n",
       "      <td>-8.31567</td>\n",
       "      <td>-8.3</td>\n",
       "      <td>1.0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>15-Met_19_A</th>\n",
       "      <td>15-Met_19</td>\n",
       "      <td>DORA</td>\n",
       "      <td>CHEMBL3542339</td>\n",
       "      <td>102128904.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>[C@H]1([N@H+](CCc2c1cc(c(c2)OC)O)[C@@H](C(=O)N...</td>\n",
       "      <td>CNC(=O)[C@H](N1CCc2cc(OC)c(O)cc2[C@@H]1CCc3ccc...</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>13.00</td>\n",
       "      <td>...</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>1.11</td>\n",
       "      <td>0.90</td>\n",
       "      <td>-6.844</td>\n",
       "      <td>-5.907</td>\n",
       "      <td>-6.20519</td>\n",
       "      <td>-9.79592</td>\n",
       "      <td>-9.8</td>\n",
       "      <td>1.0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>15-Met_19_B</th>\n",
       "      <td>15-Met_19</td>\n",
       "      <td>DORA</td>\n",
       "      <td>CHEMBL3542339</td>\n",
       "      <td>102128904.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>[C@H]1([N@@H+](CCc2c1cc(c(c2)OC)O)[C@@H](C(=O)...</td>\n",
       "      <td>CNC(=O)[C@H](N1CCc2cc(OC)c(O)cc2[C@@H]1CCc3ccc...</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>13.00</td>\n",
       "      <td>...</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>1.11</td>\n",
       "      <td>0.90</td>\n",
       "      <td>-7.187</td>\n",
       "      <td>-5.519</td>\n",
       "      <td>-6.88515</td>\n",
       "      <td>-8.95321</td>\n",
       "      <td>-9.7</td>\n",
       "      <td>1.0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>15-Met_19_C</th>\n",
       "      <td>15-Met_19</td>\n",
       "      <td>DORA</td>\n",
       "      <td>CHEMBL3542339</td>\n",
       "      <td>102128904.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>[C@H]1(N(CCc2c1cc(c(c2)OC)O)[C@@H](C(=O)NC)c1c...</td>\n",
       "      <td>CNC(=O)[C@H](N1CCc2cc(OC)c(O)cc2[C@@H]1CCc3ccc...</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>13.00</td>\n",
       "      <td>...</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>1.11</td>\n",
       "      <td>0.90</td>\n",
       "      <td>-5.572</td>\n",
       "      <td>-5.128</td>\n",
       "      <td>-6.34874</td>\n",
       "      <td>-8.72659</td>\n",
       "      <td>-8.7</td>\n",
       "      <td>1.0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>15-Met_19_D</th>\n",
       "      <td>15-Met_19</td>\n",
       "      <td>DORA</td>\n",
       "      <td>CHEMBL3542339</td>\n",
       "      <td>102128904.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>[C@H]1([N@H+](CCc2c1cc(c(c2)OC)[O-])[C@@H](C(=...</td>\n",
       "      <td>CNC(=O)[C@H](N1CCc2cc(OC)c(O)cc2[C@@H]1CCc3ccc...</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>13.00</td>\n",
       "      <td>...</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>1.11</td>\n",
       "      <td>0.90</td>\n",
       "      <td>-4.121</td>\n",
       "      <td>-4.334</td>\n",
       "      <td>-5.64277</td>\n",
       "      <td>-9.09011</td>\n",
       "      <td>-10.0</td>\n",
       "      <td>1.0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>15-Met_19_E</th>\n",
       "      <td>15-Met_19</td>\n",
       "      <td>DORA</td>\n",
       "      <td>CHEMBL3542339</td>\n",
       "      <td>102128904.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>[C@H]1([N@@H+](CCc2c1cc(c(c2)OC)[O-])[C@@H](C(...</td>\n",
       "      <td>CNC(=O)[C@H](N1CCc2cc(OC)c(O)cc2[C@@H]1CCc3ccc...</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>13.00</td>\n",
       "      <td>...</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>1.11</td>\n",
       "      <td>0.90</td>\n",
       "      <td>-4.364</td>\n",
       "      <td>-3.034</td>\n",
       "      <td>-7.41529</td>\n",
       "      <td>-9.95379</td>\n",
       "      <td>-10.0</td>\n",
       "      <td>1.0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>2-SORA_52</th>\n",
       "      <td>2-SORA_52</td>\n",
       "      <td>2-SORA</td>\n",
       "      <td>CHEMBL3622324</td>\n",
       "      <td>122191740.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>c1nc(nc(c1Cl)N1CC[C@H](N(CC1)C(=O)c1ccccc1n1nc...</td>\n",
       "      <td>C[C@@H]1CCN(CCN1C(=O)c2ccccc2n3nccn3)c4nc(C)nc...</td>\n",
       "      <td>10000.0</td>\n",
       "      <td>48.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>...</td>\n",
       "      <td>4.00</td>\n",
       "      <td>1.68</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>-7.762</td>\n",
       "      <td>-8.439</td>\n",
       "      <td>-9.24998</td>\n",
       "      <td>-9.09583</td>\n",
       "      <td>-9.1</td>\n",
       "      <td>1.0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>2-SORA_53_A</th>\n",
       "      <td>2-SORA_53</td>\n",
       "      <td>2-SORA</td>\n",
       "      <td>CHEMBL3394842</td>\n",
       "      <td>46212134.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>c1cc(c(cc1)C(=O)N1C[C@@H](CC[C@H]1C)Oc1ccnc2c1...</td>\n",
       "      <td>C[C@@H]1CC[C@H](CN1C(=O)c2ccccc2n3nccn3)Oc4ccn...</td>\n",
       "      <td>3910.0</td>\n",
       "      <td>18.0</td>\n",
       "      <td>965.00</td>\n",
       "      <td>...</td>\n",
       "      <td>3.59</td>\n",
       "      <td>1.26</td>\n",
       "      <td>2.98</td>\n",
       "      <td>-0.22</td>\n",
       "      <td>-8.040</td>\n",
       "      <td>-9.001</td>\n",
       "      <td>-9.76327</td>\n",
       "      <td>-10.66169</td>\n",
       "      <td>-10.7</td>\n",
       "      <td>1.0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>2-SORA_53_B</th>\n",
       "      <td>2-SORA_53</td>\n",
       "      <td>2-SORA</td>\n",
       "      <td>CHEMBL3394841</td>\n",
       "      <td>46212185.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>c1cc(c(cc1)C(=O)N1C[C@@H](CC[C@H]1C)Oc1cc[nH+]...</td>\n",
       "      <td>CC1CCC(CN1C(=O)c2ccccc2n3nccn3)Oc4ccnc5c(F)cccc45</td>\n",
       "      <td>3910.0</td>\n",
       "      <td>18.0</td>\n",
       "      <td>965.00</td>\n",
       "      <td>...</td>\n",
       "      <td>3.59</td>\n",
       "      <td>1.26</td>\n",
       "      <td>2.98</td>\n",
       "      <td>-0.22</td>\n",
       "      <td>-7.722</td>\n",
       "      <td>-8.569</td>\n",
       "      <td>-10.17058</td>\n",
       "      <td>-10.24539</td>\n",
       "      <td>-10.3</td>\n",
       "      <td>1.0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>2-SORA_55_A</th>\n",
       "      <td>2-SORA_55</td>\n",
       "      <td>2-SORA</td>\n",
       "      <td>CHEMBL3394832</td>\n",
       "      <td>46211956.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>c1cc(c(cc1)C(=O)N1C[C@@H](CC[C@H]1C)Oc1cc[nH+]...</td>\n",
       "      <td>CC1CCC(CN1C(=O)c2ccccc2n3nccn3)Oc4ccnc5ccccc45</td>\n",
       "      <td>10000.0</td>\n",
       "      <td>47.0</td>\n",
       "      <td>2700.00</td>\n",
       "      <td>...</td>\n",
       "      <td>4.00</td>\n",
       "      <td>1.67</td>\n",
       "      <td>3.43</td>\n",
       "      <td>0.83</td>\n",
       "      <td>-8.434</td>\n",
       "      <td>-8.963</td>\n",
       "      <td>-10.73410</td>\n",
       "      <td>-10.77591</td>\n",
       "      <td>-10.8</td>\n",
       "      <td>1.0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>2-SORA_55_B</th>\n",
       "      <td>2-SORA_55</td>\n",
       "      <td>2-SORA</td>\n",
       "      <td>CHEMBL3394832</td>\n",
       "      <td>46211957.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>c1cc(c(cc1)C(=O)N1C[C@@H](CC[C@H]1C)Oc1ccnc2c1...</td>\n",
       "      <td>CC1CCC(CN1C(=O)c2ccccc2n3nccn3)Oc4ccnc5ccccc45</td>\n",
       "      <td>10000.0</td>\n",
       "      <td>47.0</td>\n",
       "      <td>2700.00</td>\n",
       "      <td>...</td>\n",
       "      <td>4.00</td>\n",
       "      <td>1.67</td>\n",
       "      <td>3.43</td>\n",
       "      <td>0.83</td>\n",
       "      <td>-6.418</td>\n",
       "      <td>-7.019</td>\n",
       "      <td>-10.58639</td>\n",
       "      <td>-10.75820</td>\n",
       "      <td>-10.8</td>\n",
       "      <td>1.0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>2-SORA_57_A</th>\n",
       "      <td>2-SORA_57</td>\n",
       "      <td>INACTIVE</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>c1cc(c(cc1)C(=O)N1C[C@@H](CC[C@H]1C)Oc1cc[nH+]...</td>\n",
       "      <td>NaN</td>\n",
       "      <td>30000.0</td>\n",
       "      <td>390.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>...</td>\n",
       "      <td>4.48</td>\n",
       "      <td>2.59</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>-7.769</td>\n",
       "      <td>-8.596</td>\n",
       "      <td>-8.16332</td>\n",
       "      <td>-9.49154</td>\n",
       "      <td>-9.4</td>\n",
       "      <td>0.0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>...</th>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>DORA_15_C</th>\n",
       "      <td>DORA_15</td>\n",
       "      <td>DORA</td>\n",
       "      <td>CHEMBL455136</td>\n",
       "      <td>23727689.0</td>\n",
       "      <td>Almorexant</td>\n",
       "      <td>c12c([C@@H](N(CC1)[C@@H](C(=O)NC)c1ccccc1)CCc1...</td>\n",
       "      <td>CNC(=O)[C@H](N1CCc2cc(OC)c(OC)cc2[C@@H]1CCc3cc...</td>\n",
       "      <td>13.0</td>\n",
       "      <td>8.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>...</td>\n",
       "      <td>1.11</td>\n",
       "      <td>0.90</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>-5.190</td>\n",
       "      <td>-5.382</td>\n",
       "      <td>-4.20017</td>\n",
       "      <td>-9.54520</td>\n",
       "      <td>-9.5</td>\n",
       "      <td>1.0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>DORA_20</th>\n",
       "      <td>DORA_20</td>\n",
       "      <td>DORA</td>\n",
       "      <td>CHEMBL3667549</td>\n",
       "      <td>1301005.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>[C@H]1(CCCN1S(=O)(=O)c1ccc(s1)Br)C(=O)Nc1cccc(...</td>\n",
       "      <td>CSc1cccc(NC(=O)[C@@H]2CCCN2S(=O)(=O)c3ccc(Br)s...</td>\n",
       "      <td>21.0</td>\n",
       "      <td>10.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>...</td>\n",
       "      <td>1.32</td>\n",
       "      <td>1.00</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>-6.862</td>\n",
       "      <td>-6.926</td>\n",
       "      <td>-5.52487</td>\n",
       "      <td>-8.47880</td>\n",
       "      <td>-8.7</td>\n",
       "      <td>1.0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>DORA_21</th>\n",
       "      <td>DORA_21</td>\n",
       "      <td>DORA</td>\n",
       "      <td>CHEMBL3667554</td>\n",
       "      <td>26719840.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>[C@H]1(CCCN1S(=O)(=O)c1ccc(cc1)OC)C(=O)Nc1cccc...</td>\n",
       "      <td>COc1ccc(cc1)S(=O)(=O)N2CCC[C@H]2C(=O)Nc3cccc(S...</td>\n",
       "      <td>31.0</td>\n",
       "      <td>7.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>...</td>\n",
       "      <td>1.49</td>\n",
       "      <td>0.85</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>-6.955</td>\n",
       "      <td>-7.061</td>\n",
       "      <td>-5.50000</td>\n",
       "      <td>-8.81092</td>\n",
       "      <td>-8.8</td>\n",
       "      <td>1.0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>DORA_22</th>\n",
       "      <td>DORA_22</td>\n",
       "      <td>DORA</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>[C@H]1(CCCN1S(=O)(=O)c1ccc(cc1)C)C(=O)Nc1cc(cc...</td>\n",
       "      <td>NaN</td>\n",
       "      <td>60.0</td>\n",
       "      <td>11.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>...</td>\n",
       "      <td>1.78</td>\n",
       "      <td>1.04</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>-7.689</td>\n",
       "      <td>-7.412</td>\n",
       "      <td>-6.67519</td>\n",
       "      <td>-9.29904</td>\n",
       "      <td>-9.2</td>\n",
       "      <td>1.0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>DORA_24_A</th>\n",
       "      <td>DORA_24</td>\n",
       "      <td>DORA</td>\n",
       "      <td>CHEMBL1830956</td>\n",
       "      <td>56670285.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>C1CN([C@@H](CC1)CCOc1cc(c(cc1)Cl)Cl)C(=O)c1ccc...</td>\n",
       "      <td>COc1cccc(c1)C(=O)N2CCCCC2CCOc3ccc(Cl)c(Cl)c3</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>6.90</td>\n",
       "      <td>...</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>0.84</td>\n",
       "      <td>0.80</td>\n",
       "      <td>-8.671</td>\n",
       "      <td>-7.599</td>\n",
       "      <td>-6.88486</td>\n",
       "      <td>-9.09619</td>\n",
       "      <td>-9.1</td>\n",
       "      <td>1.0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>DORA_24_B</th>\n",
       "      <td>DORA_24</td>\n",
       "      <td>DORA</td>\n",
       "      <td>CHEMBL1830956</td>\n",
       "      <td>56670285.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>C1CN([C@H](CC1)CCOc1cc(c(cc1)Cl)Cl)C(=O)c1cccc...</td>\n",
       "      <td>COc1cccc(c1)C(=O)N2CCCCC2CCOc3ccc(Cl)c(Cl)c3</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>6.90</td>\n",
       "      <td>...</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>0.84</td>\n",
       "      <td>0.80</td>\n",
       "      <td>-9.351</td>\n",
       "      <td>-8.253</td>\n",
       "      <td>-6.83930</td>\n",
       "      <td>-8.53202</td>\n",
       "      <td>-8.5</td>\n",
       "      <td>1.0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>DORA_25_A</th>\n",
       "      <td>DORA_25</td>\n",
       "      <td>DORA</td>\n",
       "      <td>CHEMBL1830959</td>\n",
       "      <td>10201185.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>C1CN([C@@H](CC1)CCOc1ccc(cc1)F)C(=O)c1ccccc1c1...</td>\n",
       "      <td>Fc1ccc(OCCC2CCCCN2C(=O)c3ccccc3c4ccccc4)cc1</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>8.30</td>\n",
       "      <td>...</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>0.92</td>\n",
       "      <td>0.89</td>\n",
       "      <td>-9.670</td>\n",
       "      <td>-8.167</td>\n",
       "      <td>-8.58280</td>\n",
       "      <td>-9.13305</td>\n",
       "      <td>-9.6</td>\n",
       "      <td>1.0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>DORA_25_B</th>\n",
       "      <td>DORA_25</td>\n",
       "      <td>DORA</td>\n",
       "      <td>CHEMBL1830959</td>\n",
       "      <td>10201185.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>C1CN([C@H](CC1)CCOc1ccc(cc1)F)C(=O)c1ccccc1c1c...</td>\n",
       "      <td>Fc1ccc(OCCC2CCCCN2C(=O)c3ccccc3c4ccccc4)cc1</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>8.30</td>\n",
       "      <td>...</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>0.92</td>\n",
       "      <td>0.89</td>\n",
       "      <td>-8.858</td>\n",
       "      <td>-8.777</td>\n",
       "      <td>-9.81595</td>\n",
       "      <td>-10.24676</td>\n",
       "      <td>-10.2</td>\n",
       "      <td>1.0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>DORA_26</th>\n",
       "      <td>DORA_26</td>\n",
       "      <td>DORA</td>\n",
       "      <td>CHEMBL1830963</td>\n",
       "      <td>56683775.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>C1CN([C@@H](CC1)CNC(=O)c1ccc(cc1)F)C(=O)c1cccc...</td>\n",
       "      <td>Fc1ccc(cc1)C(=O)NC[C@@H]2CCCCN2C(=O)c3ccccc3c4...</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>9.90</td>\n",
       "      <td>...</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>1.00</td>\n",
       "      <td>0.98</td>\n",
       "      <td>-8.826</td>\n",
       "      <td>-7.686</td>\n",
       "      <td>-8.46544</td>\n",
       "      <td>-10.45391</td>\n",
       "      <td>-10.5</td>\n",
       "      <td>1.0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>DORA_28</th>\n",
       "      <td>DORA_28</td>\n",
       "      <td>DORA</td>\n",
       "      <td>CHEMBL1272307</td>\n",
       "      <td>25195495.0</td>\n",
       "      <td>SB-649868|GSK649868</td>\n",
       "      <td>C1CN([C@@H](CC1)CNC(=O)c1c2c(ccc1)occ2)C(=O)c1...</td>\n",
       "      <td>Cc1nc(C(=O)N2CCCC[C@H]2CNC(=O)c3cccc4occc34)c(...</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>9.40</td>\n",
       "      <td>...</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>0.97</td>\n",
       "      <td>0.98</td>\n",
       "      <td>-9.497</td>\n",
       "      <td>-8.654</td>\n",
       "      <td>-10.20536</td>\n",
       "      <td>-10.52630</td>\n",
       "      <td>-10.3</td>\n",
       "      <td>1.0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>DORA_33</th>\n",
       "      <td>DORA_33</td>\n",
       "      <td>DORA</td>\n",
       "      <td>CHEMBL3597953</td>\n",
       "      <td>122184039.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>C1CN([C@@H](CC1)CCOc1ccc(cc1)F)C(=O)c1nc(sc1c1...</td>\n",
       "      <td>Cc1nc(C(=O)N2CCCC[C@H]2CCOc3ccc(F)cc3)c(s1)c4c...</td>\n",
       "      <td>12.0</td>\n",
       "      <td>14.0</td>\n",
       "      <td>0.06</td>\n",
       "      <td>...</td>\n",
       "      <td>1.08</td>\n",
       "      <td>1.15</td>\n",
       "      <td>-1.22</td>\n",
       "      <td>0.00</td>\n",
       "      <td>-8.579</td>\n",
       "      <td>-8.004</td>\n",
       "      <td>-5.89669</td>\n",
       "      <td>-9.97311</td>\n",
       "      <td>-10.0</td>\n",
       "      <td>1.0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>DORA_34</th>\n",
       "      <td>DORA_34</td>\n",
       "      <td>DORA</td>\n",
       "      <td>CHEMBL3770745</td>\n",
       "      <td>25204740.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>CCN(CCN(C)c1oc2c(n1)cccc2)C(=O)c1cc(ccc1n1nccn1)C</td>\n",
       "      <td>CCN(CCN(C)c1oc2ccccc2n1)C(=O)c3cc(C)ccc3n4nccn4</td>\n",
       "      <td>13.0</td>\n",
       "      <td>18.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>...</td>\n",
       "      <td>1.11</td>\n",
       "      <td>1.26</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>-8.032</td>\n",
       "      <td>-7.640</td>\n",
       "      <td>-7.88638</td>\n",
       "      <td>-9.47723</td>\n",
       "      <td>-9.6</td>\n",
       "      <td>1.0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>DORA_35</th>\n",
       "      <td>DORA_35</td>\n",
       "      <td>2-SORA</td>\n",
       "      <td>CHEMBL3586412</td>\n",
       "      <td>2796191.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>c1cc(cc2c1nc(s2)N1CCCN(CC1)C(=O)c1c(cccc1OC)OC)Cl</td>\n",
       "      <td>COc1cccc(OC)c1C(=O)N2CCCN(CC2)c3nc4ccc(Cl)cc4s3</td>\n",
       "      <td>630.0</td>\n",
       "      <td>98.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>...</td>\n",
       "      <td>2.80</td>\n",
       "      <td>1.99</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>-7.746</td>\n",
       "      <td>-8.368</td>\n",
       "      <td>-8.64923</td>\n",
       "      <td>-9.17953</td>\n",
       "      <td>-9.2</td>\n",
       "      <td>1.0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>DORA_36</th>\n",
       "      <td>DORA_36</td>\n",
       "      <td>DORA</td>\n",
       "      <td>CHEMBL469146</td>\n",
       "      <td>24882716.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>c1ccc2c(c1)cnc(n2)N1CCCN(CC1)C(=O)c1cc(ccc1n1n...</td>\n",
       "      <td>Cc1ccc(c(c1)C(=O)N2CCCN(CC2)c3ncc4ccccc4n3)n5n...</td>\n",
       "      <td>29.0</td>\n",
       "      <td>27.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>...</td>\n",
       "      <td>1.46</td>\n",
       "      <td>1.43</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>-8.106</td>\n",
       "      <td>-9.310</td>\n",
       "      <td>-9.42452</td>\n",
       "      <td>-10.66149</td>\n",
       "      <td>-10.7</td>\n",
       "      <td>1.0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>DORA_37_A</th>\n",
       "      <td>DORA_37</td>\n",
       "      <td>DORA</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>c1(ccc2c(c1)cnc(n2)N1CC[C@H]2N([C@H](C1)CC2)C(...</td>\n",
       "      <td>NaN</td>\n",
       "      <td>98.0</td>\n",
       "      <td>136.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>...</td>\n",
       "      <td>1.99</td>\n",
       "      <td>2.13</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>-8.329</td>\n",
       "      <td>-9.545</td>\n",
       "      <td>-9.90318</td>\n",
       "      <td>-10.60320</td>\n",
       "      <td>-10.6</td>\n",
       "      <td>1.0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>DORA_37_B</th>\n",
       "      <td>DORA_37</td>\n",
       "      <td>DORA</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>c1(ccc2c(c1)cnc(n2)N1CC[C@@H]2N([C@H](C1)CC2)C...</td>\n",
       "      <td>NaN</td>\n",
       "      <td>98.0</td>\n",
       "      <td>136.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>...</td>\n",
       "      <td>1.99</td>\n",
       "      <td>2.13</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>-6.952</td>\n",
       "      <td>-6.555</td>\n",
       "      <td>-8.72645</td>\n",
       "      <td>-10.50558</td>\n",
       "      <td>-10.5</td>\n",
       "      <td>1.0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>DORA_37_C</th>\n",
       "      <td>DORA_37</td>\n",
       "      <td>DORA</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>c1(ccc2c(c1)cnc(n2)N1CC[C@H]2N([C@@H](C1)CC2)C...</td>\n",
       "      <td>NaN</td>\n",
       "      <td>98.0</td>\n",
       "      <td>136.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>...</td>\n",
       "      <td>1.99</td>\n",
       "      <td>2.13</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>-8.331</td>\n",
       "      <td>-9.430</td>\n",
       "      <td>-9.39447</td>\n",
       "      <td>-10.78657</td>\n",
       "      <td>-10.5</td>\n",
       "      <td>1.0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>DORA_37_D</th>\n",
       "      <td>DORA_37</td>\n",
       "      <td>DORA</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>c1(ccc2c(c1)cnc(n2)N1CC[C@H]2N([C@@H](C1)CC2)C...</td>\n",
       "      <td>NaN</td>\n",
       "      <td>98.0</td>\n",
       "      <td>136.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>...</td>\n",
       "      <td>1.99</td>\n",
       "      <td>2.13</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>-8.331</td>\n",
       "      <td>-9.430</td>\n",
       "      <td>-9.39447</td>\n",
       "      <td>-11.77609</td>\n",
       "      <td>-11.8</td>\n",
       "      <td>1.0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>DORA_38</th>\n",
       "      <td>DORA_38</td>\n",
       "      <td>DORA</td>\n",
       "      <td>CHEMBL1083358</td>\n",
       "      <td>24808514.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>c1(ccc2c(c1)cnc(n2)N1CC[C@H](N(CC1)C(=O)c1cccc...</td>\n",
       "      <td>C[C@@H]1CCN(CCN1C(=O)c2ccccc2n3nccn3)c4ncc5cc(...</td>\n",
       "      <td>27.0</td>\n",
       "      <td>27.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>...</td>\n",
       "      <td>1.43</td>\n",
       "      <td>1.43</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>-8.577</td>\n",
       "      <td>-9.872</td>\n",
       "      <td>-11.05005</td>\n",
       "      <td>-10.83014</td>\n",
       "      <td>-10.8</td>\n",
       "      <td>1.0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>DORA_39</th>\n",
       "      <td>DORA_39</td>\n",
       "      <td>DORA</td>\n",
       "      <td>CHEMBL1083659</td>\n",
       "      <td>24965990.0</td>\n",
       "      <td>SUVOREXANT|MK-4305</td>\n",
       "      <td>c1(ccc2c(c1)nc(o2)N1CC[C@H](N(CC1)C(=O)c1cc(cc...</td>\n",
       "      <td>C[C@@H]1CCN(CCN1C(=O)c2cc(C)ccc2n3nccn3)c4oc5c...</td>\n",
       "      <td>50.0</td>\n",
       "      <td>56.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>...</td>\n",
       "      <td>1.70</td>\n",
       "      <td>1.75</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>-8.543</td>\n",
       "      <td>-9.607</td>\n",
       "      <td>-11.35657</td>\n",
       "      <td>-10.76667</td>\n",
       "      <td>-10.8</td>\n",
       "      <td>1.0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>DORA_56</th>\n",
       "      <td>DORA_56</td>\n",
       "      <td>DORA</td>\n",
       "      <td>CHEMBL3394829</td>\n",
       "      <td>45259003.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>c1cc(c(cc1)C(=O)N1C[C@@H](CC[C@H]1C)Oc1nccc2c1...</td>\n",
       "      <td>C[C@@H]1CC[C@H](CN1C(=O)c2ccccc2n3nccn3)Oc4ncc...</td>\n",
       "      <td>33.0</td>\n",
       "      <td>25.0</td>\n",
       "      <td>11.00</td>\n",
       "      <td>...</td>\n",
       "      <td>1.52</td>\n",
       "      <td>1.40</td>\n",
       "      <td>1.04</td>\n",
       "      <td>-0.52</td>\n",
       "      <td>-8.399</td>\n",
       "      <td>-8.760</td>\n",
       "      <td>-9.60858</td>\n",
       "      <td>-11.11799</td>\n",
       "      <td>-11.1</td>\n",
       "      <td>1.0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>DORA_70</th>\n",
       "      <td>DORA_70</td>\n",
       "      <td>DORA</td>\n",
       "      <td>CHEMBL3740099</td>\n",
       "      <td>72707143.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>c1c(c(c(cc1F)F)CN1c2ncccc2S(=O)(=O)N(C1=O)c1cc...</td>\n",
       "      <td>COc1cc(cnc1OC)N2C(=O)N(Cc3c(F)cc(F)cc3F)c4nccc...</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>...</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>-6.239</td>\n",
       "      <td>-6.804</td>\n",
       "      <td>-7.60250</td>\n",
       "      <td>-9.30130</td>\n",
       "      <td>-9.3</td>\n",
       "      <td>1.0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>DORA_71</th>\n",
       "      <td>DORA_71</td>\n",
       "      <td>DORA</td>\n",
       "      <td>CHEMBL3545367</td>\n",
       "      <td>56944144.0</td>\n",
       "      <td>E2006|LEMBOREXANT</td>\n",
       "      <td>n1cc(c(nc1C)C)OC[C@]1([C@H](C1)C(=O)Nc1ccc(cn1...</td>\n",
       "      <td>Cc1ncc(OC[C@]2(C[C@H]2C(=O)Nc3ccc(F)cn3)c4cccc...</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>5.70</td>\n",
       "      <td>...</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>0.76</td>\n",
       "      <td>0.48</td>\n",
       "      <td>-7.491</td>\n",
       "      <td>-7.568</td>\n",
       "      <td>-5.89183</td>\n",
       "      <td>-10.35206</td>\n",
       "      <td>-10.3</td>\n",
       "      <td>1.0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>DORA_7_A</th>\n",
       "      <td>DORA_7</td>\n",
       "      <td>DORA</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>c1ccc(NC(=O)N([C@@H]2c3nc4cccc(c4c(=O)n3CC2)C(...</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>...</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>-9.753</td>\n",
       "      <td>-8.902</td>\n",
       "      <td>-9.58829</td>\n",
       "      <td>-11.13765</td>\n",
       "      <td>-11.1</td>\n",
       "      <td>1.0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>DORA_7_B</th>\n",
       "      <td>DORA_7</td>\n",
       "      <td>DORA</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>c1ccc(NC(=O)N([C@H]2c3nc4cccc(c4c(=O)n3CC2)C(F...</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>...</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>-7.698</td>\n",
       "      <td>-7.558</td>\n",
       "      <td>-9.50445</td>\n",
       "      <td>-10.62660</td>\n",
       "      <td>-10.6</td>\n",
       "      <td>1.0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>DORA_8_A</th>\n",
       "      <td>DORA_8</td>\n",
       "      <td>DORA</td>\n",
       "      <td>CHEMBL429848</td>\n",
       "      <td>11960895.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>c1cc(ccc1)c1c(NC(=O)[C@H]2N(CCC2)C(=O)CSc2nc3c...</td>\n",
       "      <td>Cn1c(SCC(=O)N2CCC[C@H]2C(=O)Nc3ccccc3c4ccccc4)...</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>3.00</td>\n",
       "      <td>...</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>0.48</td>\n",
       "      <td>-0.70</td>\n",
       "      <td>-9.062</td>\n",
       "      <td>-8.323</td>\n",
       "      <td>-9.24871</td>\n",
       "      <td>-11.22058</td>\n",
       "      <td>-11.1</td>\n",
       "      <td>1.0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>DORA_8_B</th>\n",
       "      <td>DORA_8</td>\n",
       "      <td>DORA</td>\n",
       "      <td>CHEMBL429848</td>\n",
       "      <td>11960895.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>c1cc(ccc1)c1c(NC(=O)[C@H]2N(CCC2)C(=O)CSc2[nH+...</td>\n",
       "      <td>Cn1c(SCC(=O)N2CCC[C@H]2C(=O)Nc3ccccc3c4ccccc4)...</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>3.00</td>\n",
       "      <td>...</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>0.48</td>\n",
       "      <td>-0.70</td>\n",
       "      <td>-6.672</td>\n",
       "      <td>-7.630</td>\n",
       "      <td>-6.75233</td>\n",
       "      <td>-11.31552</td>\n",
       "      <td>-11.3</td>\n",
       "      <td>1.0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>DORA_9</th>\n",
       "      <td>DORA_9</td>\n",
       "      <td>DORA</td>\n",
       "      <td>CHEMBL454125</td>\n",
       "      <td>16752731.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>c1c(c(cc(c1)S(=O)(=O)N(c1c(ccc(c1)N(C)C)Cl)CC(...</td>\n",
       "      <td>CCN(Cc1cc(C)n(C)n1)C(=O)CN(c2cc(ccc2Cl)N(C)C)S...</td>\n",
       "      <td>6.0</td>\n",
       "      <td>4.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>...</td>\n",
       "      <td>0.78</td>\n",
       "      <td>0.60</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>-7.824</td>\n",
       "      <td>-9.303</td>\n",
       "      <td>-3.97433</td>\n",
       "      <td>-8.73775</td>\n",
       "      <td>-8.7</td>\n",
       "      <td>1.0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>Filorexant_50</th>\n",
       "      <td>Filorexant_50</td>\n",
       "      <td>DORA</td>\n",
       "      <td>CHEMBL2107822</td>\n",
       "      <td>25128145.0</td>\n",
       "      <td>FILOREXANT</td>\n",
       "      <td>Cc1ccc(c(c1)C(=O)N1C[C@@H](CC[C@H]1C)COc1ncc(c...</td>\n",
       "      <td>C[C@@H]1CC[C@@H](COc2ccc(F)cn2)CN1C(=O)c3cc(C)...</td>\n",
       "      <td>11.0</td>\n",
       "      <td>11.0</td>\n",
       "      <td>2.20</td>\n",
       "      <td>...</td>\n",
       "      <td>1.04</td>\n",
       "      <td>1.04</td>\n",
       "      <td>NaN</td>\n",
       "      <td>-0.52</td>\n",
       "      <td>-9.175</td>\n",
       "      <td>-9.273</td>\n",
       "      <td>-7.95011</td>\n",
       "      <td>-10.32812</td>\n",
       "      <td>-10.3</td>\n",
       "      <td>1.0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>ORA-74</th>\n",
       "      <td>ORA-74</td>\n",
       "      <td>DORA</td>\n",
       "      <td>CHEMBL3398482</td>\n",
       "      <td>57389637.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>c1c(c(ccc1)C(=O)N(CCn1nc(cc1)c1ncc(cc1)F)CC)n1...</td>\n",
       "      <td>CCN(CCn1ccc(n1)c2ccc(F)cn2)C(=O)c3ccccc3n4nccn4</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>...</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>-8.008</td>\n",
       "      <td>-8.374</td>\n",
       "      <td>-8.03789</td>\n",
       "      <td>-9.70245</td>\n",
       "      <td>-9.5</td>\n",
       "      <td>1.0</td>\n",
       "    </tr>\n",
       "  </tbody>\n",
       "</table>\n",
       "<p>133 rows × 21 columns</p>\n",
       "</div>"
      ],
      "text/plain": [
       "                                        NAME  LIG_TYPE       CHEMBLID  \\\n",
       "1-SORA-Nalfurafine-71  1-SORA-Nalfurafine-71    1-SORA            NaN   \n",
       "1-SORA_1                            1-SORA_1    1-SORA   CHEMBL291536   \n",
       "1-SORA_10_A                        1-SORA_10    1-SORA   CHEMBL490489   \n",
       "1-SORA_10_B                        1-SORA_10    1-SORA   CHEMBL490489   \n",
       "1-SORA_10_C                        1-SORA_10    1-SORA   CHEMBL490489   \n",
       "1-SORA_10_D                        1-SORA_10    1-SORA   CHEMBL490489   \n",
       "1-SORA_10_E                        1-SORA_10    1-SORA   CHEMBL490489   \n",
       "1-SORA_10_F                        1-SORA_10    1-SORA   CHEMBL490489   \n",
       "1-SORA_2_A                          1-SORA_2    1-SORA  CHEMBL1334465   \n",
       "1-SORA_2_B                          1-SORA_2    1-SORA  CHEMBL1334465   \n",
       "1-SORA_3                            1-SORA_3    1-SORA  CHEMBL2110363   \n",
       "1-SORA_51_A                        1-SORA_51    1-SORA  CHEMBL2413367   \n",
       "1-SORA_51_B                        1-SORA_51    1-SORA  CHEMBL2413367   \n",
       "1-SORA_51_C                        1-SORA_51    1-SORA  CHEMBL2413367   \n",
       "1-SORA_54                          1-SORA_54    1-SORA  CHEMBL3394848   \n",
       "15-Met_16                          15-Met_16      DORA  CHEMBL3542208   \n",
       "15-Met_17_A                        15-Met_17      DORA  CHEMBL3542244   \n",
       "15-Met_17_B                        15-Met_17      DORA  CHEMBL3542244   \n",
       "15-Met_18                          15-Met_18      DORA  CHEMBL3542266   \n",
       "15-Met_19_A                        15-Met_19      DORA  CHEMBL3542339   \n",
       "15-Met_19_B                        15-Met_19      DORA  CHEMBL3542339   \n",
       "15-Met_19_C                        15-Met_19      DORA  CHEMBL3542339   \n",
       "15-Met_19_D                        15-Met_19      DORA  CHEMBL3542339   \n",
       "15-Met_19_E                        15-Met_19      DORA  CHEMBL3542339   \n",
       "2-SORA_52                          2-SORA_52    2-SORA  CHEMBL3622324   \n",
       "2-SORA_53_A                        2-SORA_53    2-SORA  CHEMBL3394842   \n",
       "2-SORA_53_B                        2-SORA_53    2-SORA  CHEMBL3394841   \n",
       "2-SORA_55_A                        2-SORA_55    2-SORA  CHEMBL3394832   \n",
       "2-SORA_55_B                        2-SORA_55    2-SORA  CHEMBL3394832   \n",
       "2-SORA_57_A                        2-SORA_57  INACTIVE            NaN   \n",
       "...                                      ...       ...            ...   \n",
       "DORA_15_C                            DORA_15      DORA   CHEMBL455136   \n",
       "DORA_20                              DORA_20      DORA  CHEMBL3667549   \n",
       "DORA_21                              DORA_21      DORA  CHEMBL3667554   \n",
       "DORA_22                              DORA_22      DORA            NaN   \n",
       "DORA_24_A                            DORA_24      DORA  CHEMBL1830956   \n",
       "DORA_24_B                            DORA_24      DORA  CHEMBL1830956   \n",
       "DORA_25_A                            DORA_25      DORA  CHEMBL1830959   \n",
       "DORA_25_B                            DORA_25      DORA  CHEMBL1830959   \n",
       "DORA_26                              DORA_26      DORA  CHEMBL1830963   \n",
       "DORA_28                              DORA_28      DORA  CHEMBL1272307   \n",
       "DORA_33                              DORA_33      DORA  CHEMBL3597953   \n",
       "DORA_34                              DORA_34      DORA  CHEMBL3770745   \n",
       "DORA_35                              DORA_35    2-SORA  CHEMBL3586412   \n",
       "DORA_36                              DORA_36      DORA   CHEMBL469146   \n",
       "DORA_37_A                            DORA_37      DORA            NaN   \n",
       "DORA_37_B                            DORA_37      DORA            NaN   \n",
       "DORA_37_C                            DORA_37      DORA            NaN   \n",
       "DORA_37_D                            DORA_37      DORA            NaN   \n",
       "DORA_38                              DORA_38      DORA  CHEMBL1083358   \n",
       "DORA_39                              DORA_39      DORA  CHEMBL1083659   \n",
       "DORA_56                              DORA_56      DORA  CHEMBL3394829   \n",
       "DORA_70                              DORA_70      DORA  CHEMBL3740099   \n",
       "DORA_71                              DORA_71      DORA  CHEMBL3545367   \n",
       "DORA_7_A                              DORA_7      DORA            NaN   \n",
       "DORA_7_B                              DORA_7      DORA            NaN   \n",
       "DORA_8_A                              DORA_8      DORA   CHEMBL429848   \n",
       "DORA_8_B                              DORA_8      DORA   CHEMBL429848   \n",
       "DORA_9                                DORA_9      DORA   CHEMBL454125   \n",
       "Filorexant_50                  Filorexant_50      DORA  CHEMBL2107822   \n",
       "ORA-74                                ORA-74      DORA  CHEMBL3398482   \n",
       "\n",
       "                       PUBCHEM_CID               SYNONYMS  \\\n",
       "1-SORA-Nalfurafine-71          NaN                    NaN   \n",
       "1-SORA_1                 6604926.0  SB-334867-A|SB-334867   \n",
       "1-SORA_10_A             10278102.0                    NaN   \n",
       "1-SORA_10_B             10278102.0                    NaN   \n",
       "1-SORA_10_C             10278102.0                    NaN   \n",
       "1-SORA_10_D             10278102.0                    NaN   \n",
       "1-SORA_10_E             10278102.0                    NaN   \n",
       "1-SORA_10_F             10278102.0                    NaN   \n",
       "1-SORA_2_A               4331799.0              SB-408124   \n",
       "1-SORA_2_B               4331799.0              SB-408124   \n",
       "1-SORA_3                10204153.0              SB-674042   \n",
       "1-SORA_51_A             54765113.0                    NaN   \n",
       "1-SORA_51_B             54765113.0                    NaN   \n",
       "1-SORA_51_C             54765113.0                    NaN   \n",
       "1-SORA_54               77107594.0                    NaN   \n",
       "15-Met_16              102128903.0                    NaN   \n",
       "15-Met_17_A             44133419.0                    NaN   \n",
       "15-Met_17_B             44133419.0                    NaN   \n",
       "15-Met_18              118753420.0                    NaN   \n",
       "15-Met_19_A            102128904.0                    NaN   \n",
       "15-Met_19_B            102128904.0                    NaN   \n",
       "15-Met_19_C            102128904.0                    NaN   \n",
       "15-Met_19_D            102128904.0                    NaN   \n",
       "15-Met_19_E            102128904.0                    NaN   \n",
       "2-SORA_52              122191740.0                    NaN   \n",
       "2-SORA_53_A             46212134.0                    NaN   \n",
       "2-SORA_53_B             46212185.0                    NaN   \n",
       "2-SORA_55_A             46211956.0                    NaN   \n",
       "2-SORA_55_B             46211957.0                    NaN   \n",
       "2-SORA_57_A                    NaN                    NaN   \n",
       "...                            ...                    ...   \n",
       "DORA_15_C               23727689.0             Almorexant   \n",
       "DORA_20                  1301005.0                    NaN   \n",
       "DORA_21                 26719840.0                    NaN   \n",
       "DORA_22                        NaN                    NaN   \n",
       "DORA_24_A               56670285.0                    NaN   \n",
       "DORA_24_B               56670285.0                    NaN   \n",
       "DORA_25_A               10201185.0                    NaN   \n",
       "DORA_25_B               10201185.0                    NaN   \n",
       "DORA_26                 56683775.0                    NaN   \n",
       "DORA_28                 25195495.0    SB-649868|GSK649868   \n",
       "DORA_33                122184039.0                    NaN   \n",
       "DORA_34                 25204740.0                    NaN   \n",
       "DORA_35                  2796191.0                    NaN   \n",
       "DORA_36                 24882716.0                    NaN   \n",
       "DORA_37_A                      NaN                    NaN   \n",
       "DORA_37_B                      NaN                    NaN   \n",
       "DORA_37_C                      NaN                    NaN   \n",
       "DORA_37_D                      NaN                    NaN   \n",
       "DORA_38                 24808514.0                    NaN   \n",
       "DORA_39                 24965990.0     SUVOREXANT|MK-4305   \n",
       "DORA_56                 45259003.0                    NaN   \n",
       "DORA_70                 72707143.0                    NaN   \n",
       "DORA_71                 56944144.0      E2006|LEMBOREXANT   \n",
       "DORA_7_A                       NaN                    NaN   \n",
       "DORA_7_B                       NaN                    NaN   \n",
       "DORA_8_A                11960895.0                    NaN   \n",
       "DORA_8_B                11960895.0                    NaN   \n",
       "DORA_9                  16752731.0                    NaN   \n",
       "Filorexant_50           25128145.0             FILOREXANT   \n",
       "ORA-74                  57389637.0                    NaN   \n",
       "\n",
       "                                                          LIGPREP_SMILES  \\\n",
       "1-SORA-Nalfurafine-71  c1(ccccc1S(=O)(=O)N1[C@@H]2Cc3c4[C@@]5([C@]2(C...   \n",
       "1-SORA_1                       c12cc(ccc1nc(o2)C)NC(=O)Nc1c2c(ncc1)cccn2   \n",
       "1-SORA_10_A            c1c(c(cc2c1CCN([C@H]2Cc1cc(c(cc1)OC)OC)CC(=O)N...   \n",
       "1-SORA_10_B            c1c(c(cc2c1CCN([C@@H]2Cc1cc(c(cc1)OC)OC)CC(=O)...   \n",
       "1-SORA_10_C            c1c(c(cc2c1CC[N@H+]([C@H]2Cc1cc(c(cc1)OC)OC)CC...   \n",
       "1-SORA_10_D            c1c(c(cc2c1CC[N@H+]([C@@H]2Cc1cc(c(cc1)OC)OC)C...   \n",
       "1-SORA_10_E            c1c(c(cc2c1CC[N@@H+]([C@H]2Cc1cc(c(cc1)OC)OC)C...   \n",
       "1-SORA_10_F            c1c(c(cc2c1CC[N@@H+]([C@@H]2Cc1cc(c(cc1)OC)OC)...   \n",
       "1-SORA_2_A               c1cc(ccc1N(C)C)NC(=O)Nc1c2c(nc(c1)C)c(cc(c2)F)F   \n",
       "1-SORA_2_B             c1cc(ccc1[NH+](C)C)NC(=O)Nc1c2c(nc(c1)C)c(cc(c...   \n",
       "1-SORA_3               c1cc(ccc1)c1nnc(o1)C[C@H]1N(CCC1)C(=O)c1nc(sc1...   \n",
       "1-SORA_51_A            c1(cc2c(cc1OC)CC[N@@H+]([C@H]2Cc1cc(c(cc1)OC)O...   \n",
       "1-SORA_51_B            c1(cc2c(cc1OC)CC[N@H+]([C@H]2Cc1cc(c(cc1)OC)OC...   \n",
       "1-SORA_51_C            c1(cc2c(cc1OC)CCN([C@H]2Cc1cc(c(cc1)OC)OC)[C@@...   \n",
       "1-SORA_54              c1cc(c(cc1)C(=O)N1C[C@@H](C(CC1)(F)F)Oc1nc2c(c...   \n",
       "15-Met_16              c1([n+](ccc2c1cc(c(c2)OC)OC)[C@@H](C(=O)NC)c1c...   \n",
       "15-Met_17_A            [C@H]1([NH2+]CCc2c1cc(c(c2)OC)OC)CCc1ccc(cc1)C...   \n",
       "15-Met_17_B             [C@H]1(NCCc2c1cc(c(c2)OC)OC)CCc1ccc(cc1)C(F)(F)F   \n",
       "15-Met_18              c1([n+](ccc2c1cc(c(c2)O)OC)[C@@H](C(=O)NC)c1cc...   \n",
       "15-Met_19_A            [C@H]1([N@H+](CCc2c1cc(c(c2)OC)O)[C@@H](C(=O)N...   \n",
       "15-Met_19_B            [C@H]1([N@@H+](CCc2c1cc(c(c2)OC)O)[C@@H](C(=O)...   \n",
       "15-Met_19_C            [C@H]1(N(CCc2c1cc(c(c2)OC)O)[C@@H](C(=O)NC)c1c...   \n",
       "15-Met_19_D            [C@H]1([N@H+](CCc2c1cc(c(c2)OC)[O-])[C@@H](C(=...   \n",
       "15-Met_19_E            [C@H]1([N@@H+](CCc2c1cc(c(c2)OC)[O-])[C@@H](C(...   \n",
       "2-SORA_52              c1nc(nc(c1Cl)N1CC[C@H](N(CC1)C(=O)c1ccccc1n1nc...   \n",
       "2-SORA_53_A            c1cc(c(cc1)C(=O)N1C[C@@H](CC[C@H]1C)Oc1ccnc2c1...   \n",
       "2-SORA_53_B            c1cc(c(cc1)C(=O)N1C[C@@H](CC[C@H]1C)Oc1cc[nH+]...   \n",
       "2-SORA_55_A            c1cc(c(cc1)C(=O)N1C[C@@H](CC[C@H]1C)Oc1cc[nH+]...   \n",
       "2-SORA_55_B            c1cc(c(cc1)C(=O)N1C[C@@H](CC[C@H]1C)Oc1ccnc2c1...   \n",
       "2-SORA_57_A            c1cc(c(cc1)C(=O)N1C[C@@H](CC[C@H]1C)Oc1cc[nH+]...   \n",
       "...                                                                  ...   \n",
       "DORA_15_C              c12c([C@@H](N(CC1)[C@@H](C(=O)NC)c1ccccc1)CCc1...   \n",
       "DORA_20                [C@H]1(CCCN1S(=O)(=O)c1ccc(s1)Br)C(=O)Nc1cccc(...   \n",
       "DORA_21                [C@H]1(CCCN1S(=O)(=O)c1ccc(cc1)OC)C(=O)Nc1cccc...   \n",
       "DORA_22                [C@H]1(CCCN1S(=O)(=O)c1ccc(cc1)C)C(=O)Nc1cc(cc...   \n",
       "DORA_24_A              C1CN([C@@H](CC1)CCOc1cc(c(cc1)Cl)Cl)C(=O)c1ccc...   \n",
       "DORA_24_B              C1CN([C@H](CC1)CCOc1cc(c(cc1)Cl)Cl)C(=O)c1cccc...   \n",
       "DORA_25_A              C1CN([C@@H](CC1)CCOc1ccc(cc1)F)C(=O)c1ccccc1c1...   \n",
       "DORA_25_B              C1CN([C@H](CC1)CCOc1ccc(cc1)F)C(=O)c1ccccc1c1c...   \n",
       "DORA_26                C1CN([C@@H](CC1)CNC(=O)c1ccc(cc1)F)C(=O)c1cccc...   \n",
       "DORA_28                C1CN([C@@H](CC1)CNC(=O)c1c2c(ccc1)occ2)C(=O)c1...   \n",
       "DORA_33                C1CN([C@@H](CC1)CCOc1ccc(cc1)F)C(=O)c1nc(sc1c1...   \n",
       "DORA_34                CCN(CCN(C)c1oc2c(n1)cccc2)C(=O)c1cc(ccc1n1nccn1)C   \n",
       "DORA_35                c1cc(cc2c1nc(s2)N1CCCN(CC1)C(=O)c1c(cccc1OC)OC)Cl   \n",
       "DORA_36                c1ccc2c(c1)cnc(n2)N1CCCN(CC1)C(=O)c1cc(ccc1n1n...   \n",
       "DORA_37_A              c1(ccc2c(c1)cnc(n2)N1CC[C@H]2N([C@H](C1)CC2)C(...   \n",
       "DORA_37_B              c1(ccc2c(c1)cnc(n2)N1CC[C@@H]2N([C@H](C1)CC2)C...   \n",
       "DORA_37_C              c1(ccc2c(c1)cnc(n2)N1CC[C@H]2N([C@@H](C1)CC2)C...   \n",
       "DORA_37_D              c1(ccc2c(c1)cnc(n2)N1CC[C@H]2N([C@@H](C1)CC2)C...   \n",
       "DORA_38                c1(ccc2c(c1)cnc(n2)N1CC[C@H](N(CC1)C(=O)c1cccc...   \n",
       "DORA_39                c1(ccc2c(c1)nc(o2)N1CC[C@H](N(CC1)C(=O)c1cc(cc...   \n",
       "DORA_56                c1cc(c(cc1)C(=O)N1C[C@@H](CC[C@H]1C)Oc1nccc2c1...   \n",
       "DORA_70                c1c(c(c(cc1F)F)CN1c2ncccc2S(=O)(=O)N(C1=O)c1cc...   \n",
       "DORA_71                n1cc(c(nc1C)C)OC[C@]1([C@H](C1)C(=O)Nc1ccc(cn1...   \n",
       "DORA_7_A               c1ccc(NC(=O)N([C@@H]2c3nc4cccc(c4c(=O)n3CC2)C(...   \n",
       "DORA_7_B               c1ccc(NC(=O)N([C@H]2c3nc4cccc(c4c(=O)n3CC2)C(F...   \n",
       "DORA_8_A               c1cc(ccc1)c1c(NC(=O)[C@H]2N(CCC2)C(=O)CSc2nc3c...   \n",
       "DORA_8_B               c1cc(ccc1)c1c(NC(=O)[C@H]2N(CCC2)C(=O)CSc2[nH+...   \n",
       "DORA_9                 c1c(c(cc(c1)S(=O)(=O)N(c1c(ccc(c1)N(C)C)Cl)CC(...   \n",
       "Filorexant_50          Cc1ccc(c(c1)C(=O)N1C[C@@H](CC[C@H]1C)COc1ncc(c...   \n",
       "ORA-74                 c1c(c(ccc1)C(=O)N(CCn1nc(cc1)c1ncc(cc1)F)CC)n1...   \n",
       "\n",
       "                                                        CANONICAL_SMILES  \\\n",
       "1-SORA-Nalfurafine-71                                                NaN   \n",
       "1-SORA_1                           Cc1oc2cc(NC(=O)Nc3ccnc4cccnc34)ccc2n1   \n",
       "1-SORA_10_A            COc1ccc(CC2N(CC(=O)NCc3ccccc3)CCc4cc(OC)c(OC)c...   \n",
       "1-SORA_10_B            COc1ccc(CC2N(CC(=O)NCc3ccccc3)CCc4cc(OC)c(OC)c...   \n",
       "1-SORA_10_C            COc1ccc(CC2N(CC(=O)NCc3ccccc3)CCc4cc(OC)c(OC)c...   \n",
       "1-SORA_10_D            COc1ccc(CC2N(CC(=O)NCc3ccccc3)CCc4cc(OC)c(OC)c...   \n",
       "1-SORA_10_E            COc1ccc(CC2N(CC(=O)NCc3ccccc3)CCc4cc(OC)c(OC)c...   \n",
       "1-SORA_10_F            COc1ccc(CC2N(CC(=O)NCc3ccccc3)CCc4cc(OC)c(OC)c...   \n",
       "1-SORA_2_A                 CN(C)c1ccc(NC(=O)Nc2cc(C)nc3c(F)cc(F)cc23)cc1   \n",
       "1-SORA_2_B                 CN(C)c1ccc(NC(=O)Nc2cc(C)nc3c(F)cc(F)cc23)cc1   \n",
       "1-SORA_3               Cc1nc(C(=O)N2CCC[C@H]2Cc3oc(nn3)c4ccccc4)c(s1)...   \n",
       "1-SORA_51_A            COc1ccc(C[C@@H]2N(CCc3cc(OC)c(OC)cc23)[C@@H](C...   \n",
       "1-SORA_51_B            COc1ccc(C[C@@H]2N(CCc3cc(OC)c(OC)cc23)[C@@H](C...   \n",
       "1-SORA_51_C            COc1ccc(C[C@@H]2N(CCc3cc(OC)c(OC)cc23)[C@@H](C...   \n",
       "1-SORA_54              FC1(F)CCN(C[C@@H]1Oc2ccc3ccccc3n2)C(=O)c4ccccc...   \n",
       "15-Met_16              CNC(=O)[C@@H](c1ccccc1)[n+]2ccc3cc(OC)c(OC)cc3...   \n",
       "15-Met_17_A                COc1cc2CCN[C@@H](CCc3ccc(cc3)C(F)(F)F)c2cc1OC   \n",
       "15-Met_17_B                COc1cc2CCN[C@@H](CCc3ccc(cc3)C(F)(F)F)c2cc1OC   \n",
       "15-Met_18              CNC(=O)[C@@H](c1ccccc1)[n+]2ccc3cc(O)c(OC)cc3c...   \n",
       "15-Met_19_A            CNC(=O)[C@H](N1CCc2cc(OC)c(O)cc2[C@@H]1CCc3ccc...   \n",
       "15-Met_19_B            CNC(=O)[C@H](N1CCc2cc(OC)c(O)cc2[C@@H]1CCc3ccc...   \n",
       "15-Met_19_C            CNC(=O)[C@H](N1CCc2cc(OC)c(O)cc2[C@@H]1CCc3ccc...   \n",
       "15-Met_19_D            CNC(=O)[C@H](N1CCc2cc(OC)c(O)cc2[C@@H]1CCc3ccc...   \n",
       "15-Met_19_E            CNC(=O)[C@H](N1CCc2cc(OC)c(O)cc2[C@@H]1CCc3ccc...   \n",
       "2-SORA_52              C[C@@H]1CCN(CCN1C(=O)c2ccccc2n3nccn3)c4nc(C)nc...   \n",
       "2-SORA_53_A            C[C@@H]1CC[C@H](CN1C(=O)c2ccccc2n3nccn3)Oc4ccn...   \n",
       "2-SORA_53_B            CC1CCC(CN1C(=O)c2ccccc2n3nccn3)Oc4ccnc5c(F)cccc45   \n",
       "2-SORA_55_A               CC1CCC(CN1C(=O)c2ccccc2n3nccn3)Oc4ccnc5ccccc45   \n",
       "2-SORA_55_B               CC1CCC(CN1C(=O)c2ccccc2n3nccn3)Oc4ccnc5ccccc45   \n",
       "2-SORA_57_A                                                          NaN   \n",
       "...                                                                  ...   \n",
       "DORA_15_C              CNC(=O)[C@H](N1CCc2cc(OC)c(OC)cc2[C@@H]1CCc3cc...   \n",
       "DORA_20                CSc1cccc(NC(=O)[C@@H]2CCCN2S(=O)(=O)c3ccc(Br)s...   \n",
       "DORA_21                COc1ccc(cc1)S(=O)(=O)N2CCC[C@H]2C(=O)Nc3cccc(S...   \n",
       "DORA_22                                                              NaN   \n",
       "DORA_24_A                   COc1cccc(c1)C(=O)N2CCCCC2CCOc3ccc(Cl)c(Cl)c3   \n",
       "DORA_24_B                   COc1cccc(c1)C(=O)N2CCCCC2CCOc3ccc(Cl)c(Cl)c3   \n",
       "DORA_25_A                    Fc1ccc(OCCC2CCCCN2C(=O)c3ccccc3c4ccccc4)cc1   \n",
       "DORA_25_B                    Fc1ccc(OCCC2CCCCN2C(=O)c3ccccc3c4ccccc4)cc1   \n",
       "DORA_26                Fc1ccc(cc1)C(=O)NC[C@@H]2CCCCN2C(=O)c3ccccc3c4...   \n",
       "DORA_28                Cc1nc(C(=O)N2CCCC[C@H]2CNC(=O)c3cccc4occc34)c(...   \n",
       "DORA_33                Cc1nc(C(=O)N2CCCC[C@H]2CCOc3ccc(F)cc3)c(s1)c4c...   \n",
       "DORA_34                  CCN(CCN(C)c1oc2ccccc2n1)C(=O)c3cc(C)ccc3n4nccn4   \n",
       "DORA_35                  COc1cccc(OC)c1C(=O)N2CCCN(CC2)c3nc4ccc(Cl)cc4s3   \n",
       "DORA_36                Cc1ccc(c(c1)C(=O)N2CCCN(CC2)c3ncc4ccccc4n3)n5n...   \n",
       "DORA_37_A                                                            NaN   \n",
       "DORA_37_B                                                            NaN   \n",
       "DORA_37_C                                                            NaN   \n",
       "DORA_37_D                                                            NaN   \n",
       "DORA_38                C[C@@H]1CCN(CCN1C(=O)c2ccccc2n3nccn3)c4ncc5cc(...   \n",
       "DORA_39                C[C@@H]1CCN(CCN1C(=O)c2cc(C)ccc2n3nccn3)c4oc5c...   \n",
       "DORA_56                C[C@@H]1CC[C@H](CN1C(=O)c2ccccc2n3nccn3)Oc4ncc...   \n",
       "DORA_70                COc1cc(cnc1OC)N2C(=O)N(Cc3c(F)cc(F)cc3F)c4nccc...   \n",
       "DORA_71                Cc1ncc(OC[C@]2(C[C@H]2C(=O)Nc3ccc(F)cn3)c4cccc...   \n",
       "DORA_7_A                                                             NaN   \n",
       "DORA_7_B                                                             NaN   \n",
       "DORA_8_A               Cn1c(SCC(=O)N2CCC[C@H]2C(=O)Nc3ccccc3c4ccccc4)...   \n",
       "DORA_8_B               Cn1c(SCC(=O)N2CCC[C@H]2C(=O)Nc3ccccc3c4ccccc4)...   \n",
       "DORA_9                 CCN(Cc1cc(C)n(C)n1)C(=O)CN(c2cc(ccc2Cl)N(C)C)S...   \n",
       "Filorexant_50          C[C@@H]1CC[C@@H](COc2ccc(F)cn2)CN1C(=O)c3cc(C)...   \n",
       "ORA-74                   CCN(CCn1ccc(n1)c2ccc(F)cn2)C(=O)c3ccccc3n4nccn4   \n",
       "\n",
       "                       OX1_IC50  OX2_IC50   OX1_KI   ...     pIC50_OX1  \\\n",
       "1-SORA-Nalfurafine-71       NaN       NaN      NaN   ...           NaN   \n",
       "1-SORA_1                   40.0    1194.0      NaN   ...          1.60   \n",
       "1-SORA_10_A               119.0    8152.0      NaN   ...          2.08   \n",
       "1-SORA_10_B               119.0    8152.0      NaN   ...          2.08   \n",
       "1-SORA_10_C               119.0    8152.0      NaN   ...          2.08   \n",
       "1-SORA_10_D               119.0    8152.0      NaN   ...          2.08   \n",
       "1-SORA_10_E               119.0    8152.0      NaN   ...          2.08   \n",
       "1-SORA_10_F               119.0    8152.0      NaN   ...          2.08   \n",
       "1-SORA_2_A                 27.0       NaN    22.00   ...          1.43   \n",
       "1-SORA_2_B                 27.0       NaN    22.00   ...          1.43   \n",
       "1-SORA_3                    5.1       NaN     1.10   ...          0.71   \n",
       "1-SORA_51_A                 6.0     417.0      NaN   ...          0.78   \n",
       "1-SORA_51_B                 6.0     417.0      NaN   ...          0.78   \n",
       "1-SORA_51_C                 6.0     417.0      NaN   ...          0.78   \n",
       "1-SORA_54                   NaN       NaN     1.30   ...           NaN   \n",
       "15-Met_16                   NaN       NaN      NaN   ...           NaN   \n",
       "15-Met_17_A                 NaN       NaN      NaN   ...           NaN   \n",
       "15-Met_17_B                 NaN       NaN      NaN   ...           NaN   \n",
       "15-Met_18                   NaN       NaN      NaN   ...           NaN   \n",
       "15-Met_19_A                 NaN       NaN    13.00   ...           NaN   \n",
       "15-Met_19_B                 NaN       NaN    13.00   ...           NaN   \n",
       "15-Met_19_C                 NaN       NaN    13.00   ...           NaN   \n",
       "15-Met_19_D                 NaN       NaN    13.00   ...           NaN   \n",
       "15-Met_19_E                 NaN       NaN    13.00   ...           NaN   \n",
       "2-SORA_52               10000.0      48.0      NaN   ...          4.00   \n",
       "2-SORA_53_A              3910.0      18.0   965.00   ...          3.59   \n",
       "2-SORA_53_B              3910.0      18.0   965.00   ...          3.59   \n",
       "2-SORA_55_A             10000.0      47.0  2700.00   ...          4.00   \n",
       "2-SORA_55_B             10000.0      47.0  2700.00   ...          4.00   \n",
       "2-SORA_57_A             30000.0     390.0      NaN   ...          4.48   \n",
       "...                         ...       ...      ...   ...           ...   \n",
       "DORA_15_C                  13.0       8.0      NaN   ...          1.11   \n",
       "DORA_20                    21.0      10.0      NaN   ...          1.32   \n",
       "DORA_21                    31.0       7.0      NaN   ...          1.49   \n",
       "DORA_22                    60.0      11.0      NaN   ...          1.78   \n",
       "DORA_24_A                   NaN       NaN     6.90   ...           NaN   \n",
       "DORA_24_B                   NaN       NaN     6.90   ...           NaN   \n",
       "DORA_25_A                   NaN       NaN     8.30   ...           NaN   \n",
       "DORA_25_B                   NaN       NaN     8.30   ...           NaN   \n",
       "DORA_26                     NaN       NaN     9.90   ...           NaN   \n",
       "DORA_28                     NaN       NaN     9.40   ...           NaN   \n",
       "DORA_33                    12.0      14.0     0.06   ...          1.08   \n",
       "DORA_34                    13.0      18.0      NaN   ...          1.11   \n",
       "DORA_35                   630.0      98.0      NaN   ...          2.80   \n",
       "DORA_36                    29.0      27.0      NaN   ...          1.46   \n",
       "DORA_37_A                  98.0     136.0      NaN   ...          1.99   \n",
       "DORA_37_B                  98.0     136.0      NaN   ...          1.99   \n",
       "DORA_37_C                  98.0     136.0      NaN   ...          1.99   \n",
       "DORA_37_D                  98.0     136.0      NaN   ...          1.99   \n",
       "DORA_38                    27.0      27.0      NaN   ...          1.43   \n",
       "DORA_39                    50.0      56.0      NaN   ...          1.70   \n",
       "DORA_56                    33.0      25.0    11.00   ...          1.52   \n",
       "DORA_70                     NaN       NaN      NaN   ...           NaN   \n",
       "DORA_71                     NaN       NaN     5.70   ...           NaN   \n",
       "DORA_7_A                    NaN       NaN      NaN   ...           NaN   \n",
       "DORA_7_B                    NaN       NaN      NaN   ...           NaN   \n",
       "DORA_8_A                    NaN       NaN     3.00   ...           NaN   \n",
       "DORA_8_B                    NaN       NaN     3.00   ...           NaN   \n",
       "DORA_9                      6.0       4.0      NaN   ...          0.78   \n",
       "Filorexant_50              11.0      11.0     2.20   ...          1.04   \n",
       "ORA-74                      NaN       NaN      NaN   ...           NaN   \n",
       "\n",
       "                       pIC50_OX2  LOG_OX1_KI  LOG_OX2_KI  XP_SCORE  SP_SCORE  \\\n",
       "1-SORA-Nalfurafine-71        NaN         NaN         NaN    -7.045    -6.322   \n",
       "1-SORA_1                    3.08         NaN         NaN    -7.516    -6.359   \n",
       "1-SORA_10_A                 3.91         NaN         NaN    -7.704    -7.247   \n",
       "1-SORA_10_B                 3.91         NaN         NaN    -7.994    -6.294   \n",
       "1-SORA_10_C                 3.91         NaN         NaN    -6.172    -5.723   \n",
       "1-SORA_10_D                 3.91         NaN         NaN    -6.775    -5.748   \n",
       "1-SORA_10_E                 3.91         NaN         NaN    -5.245    -5.543   \n",
       "1-SORA_10_F                 3.91         NaN         NaN    -7.764    -6.705   \n",
       "1-SORA_2_A                   NaN        1.34        3.15    -6.781    -7.306   \n",
       "1-SORA_2_B                   NaN        1.34        3.15    -5.448    -4.852   \n",
       "1-SORA_3                     NaN        0.04        2.11    -9.309    -8.815   \n",
       "1-SORA_51_A                 2.62         NaN         NaN    -6.469    -5.935   \n",
       "1-SORA_51_B                 2.62         NaN         NaN    -6.739    -6.507   \n",
       "1-SORA_51_C                 2.62         NaN         NaN    -6.808    -6.832   \n",
       "1-SORA_54                    NaN        0.11        2.72    -8.213    -8.305   \n",
       "15-Met_16                    NaN         NaN         NaN    -6.254    -6.965   \n",
       "15-Met_17_A                  NaN         NaN         NaN    -6.588    -7.366   \n",
       "15-Met_17_B                  NaN         NaN         NaN    -4.991    -4.557   \n",
       "15-Met_18                    NaN         NaN         NaN    -6.122    -6.948   \n",
       "15-Met_19_A                  NaN        1.11        0.90    -6.844    -5.907   \n",
       "15-Met_19_B                  NaN        1.11        0.90    -7.187    -5.519   \n",
       "15-Met_19_C                  NaN        1.11        0.90    -5.572    -5.128   \n",
       "15-Met_19_D                  NaN        1.11        0.90    -4.121    -4.334   \n",
       "15-Met_19_E                  NaN        1.11        0.90    -4.364    -3.034   \n",
       "2-SORA_52                   1.68         NaN         NaN    -7.762    -8.439   \n",
       "2-SORA_53_A                 1.26        2.98       -0.22    -8.040    -9.001   \n",
       "2-SORA_53_B                 1.26        2.98       -0.22    -7.722    -8.569   \n",
       "2-SORA_55_A                 1.67        3.43        0.83    -8.434    -8.963   \n",
       "2-SORA_55_B                 1.67        3.43        0.83    -6.418    -7.019   \n",
       "2-SORA_57_A                 2.59         NaN         NaN    -7.769    -8.596   \n",
       "...                          ...         ...         ...       ...       ...   \n",
       "DORA_15_C                   0.90         NaN         NaN    -5.190    -5.382   \n",
       "DORA_20                     1.00         NaN         NaN    -6.862    -6.926   \n",
       "DORA_21                     0.85         NaN         NaN    -6.955    -7.061   \n",
       "DORA_22                     1.04         NaN         NaN    -7.689    -7.412   \n",
       "DORA_24_A                    NaN        0.84        0.80    -8.671    -7.599   \n",
       "DORA_24_B                    NaN        0.84        0.80    -9.351    -8.253   \n",
       "DORA_25_A                    NaN        0.92        0.89    -9.670    -8.167   \n",
       "DORA_25_B                    NaN        0.92        0.89    -8.858    -8.777   \n",
       "DORA_26                      NaN        1.00        0.98    -8.826    -7.686   \n",
       "DORA_28                      NaN        0.97        0.98    -9.497    -8.654   \n",
       "DORA_33                     1.15       -1.22        0.00    -8.579    -8.004   \n",
       "DORA_34                     1.26         NaN         NaN    -8.032    -7.640   \n",
       "DORA_35                     1.99         NaN         NaN    -7.746    -8.368   \n",
       "DORA_36                     1.43         NaN         NaN    -8.106    -9.310   \n",
       "DORA_37_A                   2.13         NaN         NaN    -8.329    -9.545   \n",
       "DORA_37_B                   2.13         NaN         NaN    -6.952    -6.555   \n",
       "DORA_37_C                   2.13         NaN         NaN    -8.331    -9.430   \n",
       "DORA_37_D                   2.13         NaN         NaN    -8.331    -9.430   \n",
       "DORA_38                     1.43         NaN         NaN    -8.577    -9.872   \n",
       "DORA_39                     1.75         NaN         NaN    -8.543    -9.607   \n",
       "DORA_56                     1.40        1.04       -0.52    -8.399    -8.760   \n",
       "DORA_70                      NaN         NaN         NaN    -6.239    -6.804   \n",
       "DORA_71                      NaN        0.76        0.48    -7.491    -7.568   \n",
       "DORA_7_A                     NaN         NaN         NaN    -9.753    -8.902   \n",
       "DORA_7_B                     NaN         NaN         NaN    -7.698    -7.558   \n",
       "DORA_8_A                     NaN        0.48       -0.70    -9.062    -8.323   \n",
       "DORA_8_B                     NaN        0.48       -0.70    -6.672    -7.630   \n",
       "DORA_9                      0.60         NaN         NaN    -7.824    -9.303   \n",
       "Filorexant_50               1.04         NaN       -0.52    -9.175    -9.273   \n",
       "ORA-74                       NaN         NaN         NaN    -8.008    -8.374   \n",
       "\n",
       "                       XP_VINA_RESCORED  VINA_SCORE  VINAXB_SCORE ACTIVITY  \n",
       "1-SORA-Nalfurafine-71          -7.84994   -10.58077         -10.6      0.0  \n",
       "1-SORA_1                       -7.94440    -9.73144          -9.6      0.0  \n",
       "1-SORA_10_A                    -6.93174    -9.78688          -9.5      0.0  \n",
       "1-SORA_10_B                    -5.58912    -8.80644          -8.8      0.0  \n",
       "1-SORA_10_C                    -5.26310    -9.25034          -9.3      0.0  \n",
       "1-SORA_10_D                    -6.30031    -8.84881          -8.8      0.0  \n",
       "1-SORA_10_E                    -6.25367    -8.92906          -9.0      0.0  \n",
       "1-SORA_10_F                    -6.16872    -9.37831          -9.4      0.0  \n",
       "1-SORA_2_A                     -1.85917    -9.13417          -9.1      0.0  \n",
       "1-SORA_2_B                     -6.50922    -8.83383          -8.8      0.0  \n",
       "1-SORA_3                       -9.46244   -10.44695         -10.4      0.0  \n",
       "1-SORA_51_A                    -5.44301    -8.67360          -8.3      0.0  \n",
       "1-SORA_51_B                    -4.68786    -7.75531          -8.0      0.0  \n",
       "1-SORA_51_C                    -6.07052    -8.16185          -8.3      0.0  \n",
       "1-SORA_54                      -9.19223   -11.20412         -11.2      0.0  \n",
       "15-Met_16                      -6.99742    -9.92814          -9.9      1.0  \n",
       "15-Met_17_A                    -7.11870    -8.97823          -9.0      1.0  \n",
       "15-Met_17_B                    -7.91621    -9.30498          -9.3      1.0  \n",
       "15-Met_18                      -7.27500    -8.31567          -8.3      1.0  \n",
       "15-Met_19_A                    -6.20519    -9.79592          -9.8      1.0  \n",
       "15-Met_19_B                    -6.88515    -8.95321          -9.7      1.0  \n",
       "15-Met_19_C                    -6.34874    -8.72659          -8.7      1.0  \n",
       "15-Met_19_D                    -5.64277    -9.09011         -10.0      1.0  \n",
       "15-Met_19_E                    -7.41529    -9.95379         -10.0      1.0  \n",
       "2-SORA_52                      -9.24998    -9.09583          -9.1      1.0  \n",
       "2-SORA_53_A                    -9.76327   -10.66169         -10.7      1.0  \n",
       "2-SORA_53_B                   -10.17058   -10.24539         -10.3      1.0  \n",
       "2-SORA_55_A                   -10.73410   -10.77591         -10.8      1.0  \n",
       "2-SORA_55_B                   -10.58639   -10.75820         -10.8      1.0  \n",
       "2-SORA_57_A                    -8.16332    -9.49154          -9.4      0.0  \n",
       "...                                 ...         ...           ...      ...  \n",
       "DORA_15_C                      -4.20017    -9.54520          -9.5      1.0  \n",
       "DORA_20                        -5.52487    -8.47880          -8.7      1.0  \n",
       "DORA_21                        -5.50000    -8.81092          -8.8      1.0  \n",
       "DORA_22                        -6.67519    -9.29904          -9.2      1.0  \n",
       "DORA_24_A                      -6.88486    -9.09619          -9.1      1.0  \n",
       "DORA_24_B                      -6.83930    -8.53202          -8.5      1.0  \n",
       "DORA_25_A                      -8.58280    -9.13305          -9.6      1.0  \n",
       "DORA_25_B                      -9.81595   -10.24676         -10.2      1.0  \n",
       "DORA_26                        -8.46544   -10.45391         -10.5      1.0  \n",
       "DORA_28                       -10.20536   -10.52630         -10.3      1.0  \n",
       "DORA_33                        -5.89669    -9.97311         -10.0      1.0  \n",
       "DORA_34                        -7.88638    -9.47723          -9.6      1.0  \n",
       "DORA_35                        -8.64923    -9.17953          -9.2      1.0  \n",
       "DORA_36                        -9.42452   -10.66149         -10.7      1.0  \n",
       "DORA_37_A                      -9.90318   -10.60320         -10.6      1.0  \n",
       "DORA_37_B                      -8.72645   -10.50558         -10.5      1.0  \n",
       "DORA_37_C                      -9.39447   -10.78657         -10.5      1.0  \n",
       "DORA_37_D                      -9.39447   -11.77609         -11.8      1.0  \n",
       "DORA_38                       -11.05005   -10.83014         -10.8      1.0  \n",
       "DORA_39                       -11.35657   -10.76667         -10.8      1.0  \n",
       "DORA_56                        -9.60858   -11.11799         -11.1      1.0  \n",
       "DORA_70                        -7.60250    -9.30130          -9.3      1.0  \n",
       "DORA_71                        -5.89183   -10.35206         -10.3      1.0  \n",
       "DORA_7_A                       -9.58829   -11.13765         -11.1      1.0  \n",
       "DORA_7_B                       -9.50445   -10.62660         -10.6      1.0  \n",
       "DORA_8_A                       -9.24871   -11.22058         -11.1      1.0  \n",
       "DORA_8_B                       -6.75233   -11.31552         -11.3      1.0  \n",
       "DORA_9                         -3.97433    -8.73775          -8.7      1.0  \n",
       "Filorexant_50                  -7.95011   -10.32812         -10.3      1.0  \n",
       "ORA-74                         -8.03789    -9.70245          -9.5      1.0  \n",
       "\n",
       "[133 rows x 21 columns]"
      ]
     },
     "execution_count": 11,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "# Binary classification of compounds as active/inactive\n",
    "\n",
    "for i in scores_4S0V.index:\n",
    "    if scores_4S0V.loc[i, 'LIG_TYPE'] == \"2-SORA\"  or scores_4S0V.loc[i, 'LIG_TYPE'] == \"DORA\":\n",
    "        scores_4S0V.loc[i, 'ACTIVITY'] = 1\n",
    "    else:\n",
    "        scores_4S0V.loc[i, 'ACTIVITY'] = 0\n",
    "\n",
    "scores_4S0V"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 12,
   "metadata": {},
   "outputs": [],
   "source": [
    "from sklearn.metrics import roc_curve, auc\n",
    "\n",
    "def plot_roc (actives_list, score_list, tool, receptor):\n",
    "    # Get arrays for true positive rates and false positive rates\n",
    "    fpr, tpr, _ = roc_curve(actives_list, score_list)\n",
    "    # Area under curve\n",
    "    roc_auc = auc(fpr, tpr)\n",
    "    # Plot figure\n",
    "    plt.figure()\n",
    "    lw = 2\n",
    "    plt.plot(fpr, tpr, color='darkorange',\n",
    "             lw=lw, label='ROC curve (area = %0.2f)' % roc_auc)\n",
    "    plt.plot([0, 1], [0, 1], color='navy', lw=lw, linestyle='--')\n",
    "    plt.xlim([0.0, 1.0])\n",
    "    plt.ylim([0.0, 1.05])\n",
    "    plt.xlabel('False Positive Rate')\n",
    "    plt.ylabel('True Positive Rate')\n",
    "    plt.title('Receiver operating characteristic for ' + tool + \" in \" + receptor)\n",
    "    plt.legend(loc=\"lower right\")\n",
    "    plt.savefig(\"figures/\" + tool + \"_\" + receptor + \"_ROC.svg\", format=\"svg\")\n",
    "    "
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 13,
   "metadata": {},
   "outputs": [
    {
     "data": {
      "image/png": "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\n",
      "text/plain": [
       "<matplotlib.figure.Figure at 0x7fb85ce02e80>"
      ]
     },
     "metadata": {},
     "output_type": "display_data"
    }
   ],
   "source": [
    "plot_roc(scores_4S0V.ACTIVITY, scores_4S0V.XP_SCORE, \"Glide XP\", \"4S0V\")"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 14,
   "metadata": {},
   "outputs": [
    {
     "data": {
      "image/png": "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\n",
      "text/plain": [
       "<matplotlib.figure.Figure at 0x7fb821fdfc18>"
      ]
     },
     "metadata": {},
     "output_type": "display_data"
    }
   ],
   "source": [
    "plot_roc(scores_4S0V.ACTIVITY, scores_4S0V.SP_SCORE, \"Glide SP\", \"4S0V\")"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 15,
   "metadata": {},
   "outputs": [
    {
     "data": {
      "image/png": "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\n",
      "text/plain": [
       "<matplotlib.figure.Figure at 0x7fb821d794e0>"
      ]
     },
     "metadata": {},
     "output_type": "display_data"
    }
   ],
   "source": [
    "plot_roc(scores_4S0V.ACTIVITY, scores_4S0V.VINA_SCORE, \"Vina\", \"4S0V\")"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 18,
   "metadata": {},
   "outputs": [
    {
     "data": {
      "image/png": "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\n",
      "text/plain": [
       "<matplotlib.figure.Figure at 0x7fb8215763c8>"
      ]
     },
     "metadata": {},
     "output_type": "display_data"
    }
   ],
   "source": [
    "plot_roc(scores_4S0V.ACTIVITY, scores_4S0V.VINAXB_SCORE, \"Vina XB\", \"4S0V\")"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 27,
   "metadata": {},
   "outputs": [
    {
     "data": {
      "image/png": "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\n",
      "text/plain": [
       "<matplotlib.figure.Figure at 0x7fb8213455f8>"
      ]
     },
     "metadata": {},
     "output_type": "display_data"
    }
   ],
   "source": [
    "plot_roc(scores_4S0V.ACTIVITY,\n",
    "         scores_4S0V[['VINAXB_SCORE', 'XP_VINA_RESCORED']].min(axis=1),\n",
    "         \"max Vina score\", \"4S0V\")"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 40,
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/plain": [
       "<matplotlib.collections.PathCollection at 0x7fb821008358>"
      ]
     },
     "execution_count": 40,
     "metadata": {},
     "output_type": "execute_result"
    },
    {
     "data": {
      "image/png": "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\n",
      "text/plain": [
       "<matplotlib.figure.Figure at 0x7fb8213fb278>"
      ]
     },
     "metadata": {},
     "output_type": "display_data"
    }
   ],
   "source": [
    "plt.scatter(scores_4S0V.XP_SCORE, scores_4S0V.pIC50_OX2)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": null,
   "metadata": {},
   "outputs": [],
   "source": []
  }
 ],
 "metadata": {
  "kernelspec": {
   "display_name": "Python 3",
   "language": "python",
   "name": "python3"
  },
  "language_info": {
   "codemirror_mode": {
    "name": "ipython",
    "version": 3
   },
   "file_extension": ".py",
   "mimetype": "text/x-python",
   "name": "python",
   "nbconvert_exporter": "python",
   "pygments_lexer": "ipython3",
   "version": "3.6.3"
  }
 },
 "nbformat": 4,
 "nbformat_minor": 2
}