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#gcc2018mainz tweets from German Conference on Chemoinformatics (Mainz 2018)
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| AkiraAiren Had a great time at the #gcc2018mainz! Thank all of you with who I had great talks. Still excited that I was awarded one of the two poster prices ☺! See you next year! | |
| --> marwinsegler @AkiraAiren Well deserved! | |
| --> Joao_F_Borges @AkiraAiren Congrats, @AkiraAiren ! | |
| --> BZdrazil @AkiraAiren Congratulations, well deserved;) | |
| baoilleach #gcc2018mainz tweets in toto | |
| https://t.co/THVgi8DP4T | |
| --> RSC_CICAG @baoilleach Oddly, our tweets seem to have fallen off the list. | |
| --> baoilleach @RSC_CICAG Yeah, I saw that. Don't know what's going on there. Maybe their fake news detector was triggered by some of the speakers' claims. I'll rerun today.... | |
| RSC_CICAG Next conference is already planned for 2019 #gcc2018mainz #gcc2019mainz https://t.co/KwdOxjf7tl | |
| WendyAnneWarr #gcc2018mainz GCC next year will be nov 3-5 2019 in Mainz | |
| RSC_CICAG 168 delegates. Exactly the same as last year. #gcc2018mainz | |
| --> RSC_CICAG Next conference is already planned for 2019 #gcc2018mainz #gcc2019mainz https://t.co/KwdOxjf7tl | |
| WendyAnneWarr #gcc2018mainz nowStefan Kast does closing comments. | |
| RSC_CICAG Closing remarks! #gcc2018mainz | |
| --> RSC_CICAG 168 delegates. Exactly the same as last year. #gcc2018mainz | |
| --> RSC_CICAG Next conference is already planned for 2019 #gcc2018mainz #gcc2019mainz https://t.co/KwdOxjf7tl | |
| WendyAnneWarr #gcc2018mainz AZ’s design make test analysis DMTA will take some time to implement | |
| WendyAnneWarr #gcc2018mainz first thing to do at AZ was to clean up the data and make knowledge base including @Reaxys etc. An automation platform prototype was built during 2017. | |
| WendyAnneWarr #gcc2018mainz Tyrchan. Working with Marwin Segler. https://t.co/yAnt0PQFQn | |
| MichaelKGilson #gcc2018mainz Tyrchan... Empirical eval of drug design by AI in Astra Zeneca projects. Observes will need automated synthesis and rxn prediction for this to really work. | |
| --> MichaelKGilson Already doing automated synthesis. Next couple years expect to integrate with the AI. | |
| WendyAnneWarr #gcc2018mainz Tyrchan presents filtering down of AI-generated compounds. Don’t like to show his slides since Work unpublished but I guess that this one is OK https://t.co/opWYT3Exw5 | |
| RSC_CICAG Existing challenges in automated design #gcc2018mainz https://t.co/VMl8N48bVC | |
| RSC_CICAG Novelty is discovered through series of manual SciFinder searches and can be a slow process. #gcc2018mainz | |
| --> RSC_CICAG Existing challenges in automated design #gcc2018mainz https://t.co/VMl8N48bVC | |
| WendyAnneWarr #gcc2018mainz Tyrchan. Novelty in lead optimisation hard to define . They use @SciFinder | |
| WendyAnneWarr #gcc2018mainz Tyrchan. transfer learning needs many compounds. He describes training deep network (or MPO/QSAR) (All this will be published soon) | |
| RSC_CICAG Deep Network or MPO/QSAR training #gcc2018mainz https://t.co/qqwPG81tFJ | |
| --> RSC_CICAG Novelty is discovered through series of manual SciFinder searches and can be a slow process. #gcc2018mainz | |
| --> RSC_CICAG Existing challenges in automated design #gcc2018mainz https://t.co/VMl8N48bVC | |
| WendyAnneWarr #gcc2018mainz Tyrchan. Endpoint is lowest efficacious dose. Cannot be easily calculated/predicted so use descriptors and QSAR though there are limitations. | |
| JCIM_ACS Proud to have sponsored the PhD award for Computational Chemistry at the German Conference for #Cheminformatics #gcc2018mainz. Special Thanks to @WendyAnneWarr for live tweeting all those wonderful @JCIM_ACS papers that were presented at the Conference! https://t.co/9YLucMwnxW | |
| WendyAnneWarr #gcc2018mainz Tyrchan generative model from 1.5 m SMILES from ChEMBL and use probabilities. Can get billions of mols but the problem is what to make next and improve model | |
| FOellien #gcc2018mainz Tyrchan, AI to drive de novo design and retrosynthesis | |
| WendyAnneWarr #gcc2018mainz Tyrchan. The question is what to make next. Natural language generation and molecular structure generation using SMILES | |
| RSC_CICAG Evolution in AI #gcc2018mainz https://t.co/xpRPrqAN6Q | |
| --> RSC_CICAG Deep Network or MPO/QSAR training #gcc2018mainz https://t.co/qqwPG81tFJ | |
| --> RSC_CICAG Novelty is discovered through series of manual SciFinder searches and can be a slow process. #gcc2018mainz | |
| --> RSC_CICAG Existing challenges in automated design #gcc2018mainz https://t.co/VMl8N48bVC | |
| FOellien #gcc2018mainz last talk by Tyrchan about #artificialintelligence at @AstraZeneca | |
| FOellien #gcc2018mainz @Roche talk by Kramer, the mmpdb code by Dahlke is available here https://t.co/XugiHgxa2N | |
| WendyAnneWarr #gcc2018mainz last but not least Christian Tyrchan et al of AZ on deep learning. Towards augmented design and automated design cycles. | |
| RSC_CICAG Last talk of the conference: Deep Learning (at AstraZeneca): Towards Augmented Design and Automated Design Cycles C. Tyrchan #gcc2018mainz | |
| --> RSC_CICAG Evolution in AI #gcc2018mainz https://t.co/xpRPrqAN6Q | |
| --> RSC_CICAG Deep Network or MPO/QSAR training #gcc2018mainz https://t.co/qqwPG81tFJ | |
| --> RSC_CICAG Novelty is discovered through series of manual SciFinder searches and can be a slow process. #gcc2018mainz | |
| --> RSC_CICAG Existing challenges in automated design #gcc2018mainz https://t.co/VMl8N48bVC | |
| WendyAnneWarr #gcc2018mainz Kramer conclusions https://t.co/wqkFpi0Qsa | |
| WendyAnneWarr #gcc2018mainz Dalke, Andrew; Hert, Jerome; Kramer, Christian | |
| Journal of Chemical Information and Modeling (2018), 58(5), 902-910. Thank you @SciFinder again | |
| WendyAnneWarr #gcc2018mainz herg can be done with MMPs says Kramer | |
| RSC_CICAG Kramer: here is the mmpdb paper https://t.co/cRCeigOt8s #gcc2018mainz | |
| --> RSC_CICAG It’s also #OpenSource | |
| MichaelKGilson #gcc2018mainz Kramer... Nonadditivity analysis of a big set of compounds. Interestingly, big deviations from additivity are not necessarily genuine. Indeed, they may serve to flag experimental errors for some compounds. | |
| --> MichaelKGilson BTW, additivity here is in the sense of contributions of substituents on a scaffold to some property, a la Free Wilson. | |
| --> MichaelKGilson Kramer... cases of real nonadditivity can flag a conformational change or a protonation shift. | |
| WendyAnneWarr #gcc2018mainz dalke hert and Kramer 2018 publication. Kramer shows some compounds in Spotfire | |
| RSC_CICAG Kramer: mmpdb matched molecular pair database is published as #OpenSource https://t.co/xPW37GPQXQ #gcc2018mainz | |
| WendyAnneWarr #gcc2018mainz Kramer can plot additivity shift per compound in two sets in 1-12 cycles. In one project there was real nonadditivity. On others dataset needed cleaning up | |
| WendyAnneWarr #gcc2018mainz Kramer plots results in QQplot to observe the uncertainty. Slope measures it | |
| WendyAnneWarr #gcc2018mainz Kramer gives some equations for experimental uncertainty in nonadditivity analysis | |
| WendyAnneWarr #gcc2018mainz Kramer. Gomez j med chem aug 2 2018 on web. But nonadditivity may also be due to noise in data | |
| WendyAnneWarr #gcc2018mainz Kramer. Non additivity example oestrogen receptor In j med chem 2004. This example is in his 2015 review in @JCIM_ACS loc cit | |
| RSC_CICAG Example of flipped binding mode 1U3S & 1U3Q in PDB FROM Kramer. #gcc2018mainz | |
| WendyAnneWarr #gcc2018mainz Kramer Fuchs et al @JCIM_ACS 2015 55 483 on strong nonadditivity | |
| WendyAnneWarr #gcc2018mainz Kramer shows SAR matrix with inevitable empty cells. Can then use matched molecular pairs MMPs | |
| RSC_CICAG Up now is Nonadditivity Analysis: Finding Complex Key SAR Features by C. Kramer from Roche #gcc2018mainz | |
| WendyAnneWarr #gcc2018mainz Kramer. https://t.co/XxNAKsBWJB | |
| WendyAnneWarr #gcc2018mainz Now Christian Kramer of Roche talks about additivity analysis: finding complex key SAR features | |
| WendyAnneWarr #gcc2018mainz Thank you @SciFinder for helping me with those four Grimme references! | |
| WendyAnneWarr #gcc2018mainz Asgeirsson, Vilhjalmur; Bauer, Christoph A.; Grimme, Stefan | |
| From Chemical Science (2017), 8(7), 4879-4895. | | |
| WendyAnneWarr #gcc2018mainz Pracht, Philipp; Wilcken, Rainer; Udvarhelyi, Aniko; Rodde, Stephane; Grimme, Stefan | |
| From Journal of Computer-Aided Molecular Design (2018), Ahead of Print. | |
| MichaelKGilson #gcc2018mainz Grimme... QM methods of choice, from slow and accurate to fast and less accurate. https://t.co/WTNramTIpD | |
| WendyAnneWarr #gcc2018mainz Grimme et al Angewandte Chemie, International Edition (2017), 56(46), 14763-14769 | |
| WendyAnneWarr #gcc2018mainz Grimme. ChemRxiv, Physical Chemistry (2018), 1-58, S1-S101 | |
| MichaelKGilson #gcc2018mainz Grimme.... Apparently a database of high quality reference QM results of various types. https://t.co/tGPUYvpDCg | |
| MichaelKGilson #gcc2018mainz Grimme... Optimization of 9000-atom iron-containing protein took 2 months on 32 cores with his semi empirical method. | |
| MichaelKGilson #gcc2018mainz Grimme... Says his fast semi empirical methods give decent geometries for transition metalloorganics. | |
| MichaelKGilson #gcc2018mainz Grimme... Fast semi empirical methods tuned for I think geometries, frequencies, non bonded interactions. | |
| MichaelKGilson #gcc2018mainz Grimme... "3c" methods :cheap QM plus "3 corrections". Dispersion, BSSE and maybe polarization. | |
| --> WendyAnneWarr @MichaelKGilson I forgot to say that this is the keynote talk for the final session | |
| pwk2013 @BZdrazil @AkiraAiren @GJPvWesten @egonwillighagen Thanks. I'm having an Ikea day and I would much prefer to be at #gcc2018mainz | |
| WendyAnneWarr #gcc2018mainz now the hot topics and new developments session https://t.co/isJOBaONUn | |
| egonwillighagen #gcc2018mainz https://t.co/LqAee5U45i | |
| WendyAnneWarr #gcc2018mainz same authors plus Lamberts ACS Earth Space Chem 2017 1 | |
| WendyAnneWarr And ibid 3016 144 174303 #gcc2018mainz | |
| WendyAnneWarr #gcc2018mainz meisner and Kästner j chem phys 2017 147 049903 | |
| --> WendyAnneWarr And ibid 3016 144 174303 #gcc2018mainz | |
| WendyAnneWarr #gcc2018mainz Meisner and Kästner ngew Chem Int Ed 2016 55 5400 | |
| WendyAnneWarr #gcc2018mainz @JCIM_ACS third prize winner https://t.co/AQoQ2NBw36 | |
| MichaelKGilson #gcc2018mainz Warczinski... Used coupled cluster calcs to build fast models for electron - electron correlation energies, based on some orbital descriptors. Now can do a Hartree Fock calculation and add in the correlation energies to get more accurate isomerization energies. | |
| WendyAnneWarr Sorry Sieg not Seig #gcc2018mainz | |
| FOellien #gcc2018mainz Lisa Warczinski received the @GDCh_aktuell @GDCh_CIC award on Computational Chemistry for her Master thesis, sponsored by @JCIM_ACS | |
| --> FOellien Her thesis was established as part of a collaboration between the @ruhrunibochum and @Evonik | |
| WendyAnneWarr #gcc2018mainz Next CIC awardee speaks https://t.co/YulrpkVTkl | |
| WendyAnneWarr #gcc2018mainz hopefully Seig’s paper will appear in @JCIM_ACS special isdue | |
| --> WendyAnneWarr Sorry Sieg not Seig #gcc2018mainz | |
| FOellien #gcc2018mainz Sieg's work is based on DeepVS, https://t.co/fScbjkiYnU | |
| FOellien #gcc2018mainz Jochen Sieg received the @GDCh_aktuell @GDCh_CIC award for Computational Chemistry for his Master thesis, sponsored by @JCIM_ACS | |
| WendyAnneWarr #gcc2018mainz Seig’s conclusions https://t.co/Fet2J1XXqd | |
| FOellien #gcc2018mainz poster & research telegram awardees: Jennifer Hemmerich, Alex Button, Denise Slenter, Emanuel Ehmki https://t.co/tm7GHmdFev | |
| WendyAnneWarr #gcc2018mainz Sieg. Is a dataset for docking suited for machine learning? | |
| WendyAnneWarr #gcc2018mainz and now the award lectures. First Sieg. https://t.co/HTd6WHG3dq | |
| WendyAnneWarr #gcc2018mainz and another CIC award @JCIM_ACS https://t.co/3B12o4DdBm | |
| jchodera Congratulations to Jennifer Hemmerich (Ecker group, Vienna) and Denise Slenter (Wade group, Maastricht) on winning the #gcc2018mainz Research Telegram 12-minute talk prizes! https://t.co/2NeDmRe3vs | |
| --> SMaLLCaT4Sci @jchodera Thank you for the congratulations. One remark:, I'm from the @Chris_Evelo group (not the Wade group), and also being supervised by @egonwillighagen ;) | |
| --> Chris_Evelo @SMaLLCaT4Sci @jchodera @egonwillighagen Congratulations! Denise! Well done! Good company Jennifer Hemmerich too. Ecker group is one of our @Open_PHACTS partners | |
| --> jchodera @SMaLLCaT4Sci @Chris_Evelo @egonwillighagen Whoops! Apologies for my mixed-up notes! | |
| --> jchodera @SMaLLCaT4Sci @Chris_Evelo @egonwillighagen And congratulations again! | |
| --> FOellien @jchodera Is Denise not in the Evelo / Willighagen group? | |
| --> jchodera @FOellien Indeed! My sloppy notes were to blame! | |
| WendyAnneWarr #gcc2018mainz next CIC award @JCIM_ACS https://t.co/6uBBfTYkFs | |
| WendyAnneWarr #gcc2018mainz all poster and telegram winners https://t.co/fLkoN0Ydjp | |
| --> alexarnimueller @WendyAnneWarr @friedo91 Congrats Mr Button | |
| WendyAnneWarr #gcc2018mainz CIC award @JCIM_ACS https://t.co/zu5Qa7fryG | |
| jchodera Congratulations to Alex Button (Gisbert Schneider group at ETH) and Emanuel Ehmki (Matthias Rarey group at Hamburg) for winning the #gcc2018mainz poster awards! https://t.co/zSFVEUwutn | |
| WendyAnneWarr #gcc2018mainz two telegram prizes @JCIM_ACS https://t.co/XY6fHBuVek | |
| WendyAnneWarr #gcc2018mainz second award @JCIM_ACS https://t.co/FUAvQxQ4uR | |
| WendyAnneWarr #gcc2018mainz poster award winners. @JCIM_ACS https://t.co/F0A097vyIX | |
| WendyAnneWarr #gcc2018mainz award session now. Supported by @JCIM_ACS | |
| baoilleach "Ring open/close tokens are especially difficult to learn" from #gcc2018mainz ... maybe DeepSMILES might help here. https://t.co/IrQ6d3poxB | |
| macinchem Agreed. #gcc2018mainz https://t.co/tCOqO2ahQ4 | |
| WendyAnneWarr #gcc2018mainz steinbeck slides are available on figshare https://t.co/XF17o7ignF | |
| CzodrowskiPaul Chris Steinbeck gives some cash numbers about cloud computing #gcc2018mainz https://t.co/83gaRCjE0A | |
| MichaelKGilson #gcc2018mainz Steinbeck.. Application of modern software approaches to cloud deployment of metabolomics computing. https://t.co/6iHWUFHapG | |
| MichaelKGilson #gcc2018mainz Steinbeck... Mass spec metabolomics on CSF can be informative based just on locations and magnitudes of peaks... No need to identify the actual compounds. | |
| FOellien @zoecournia at #gcc2018mainz https://t.co/khq0BqvbZa | |
| WendyAnneWarr #gcc2018mainz Steinbeck PhenoMeNal implementation of microservices Docker etc. https://t.co/Ds7axJAo6S | |
| WendyAnneWarr #gcc2018mainz Steinbeck. https://t.co/AFzEA1g4Xy | |
| RSC_CICAG Last talk before lunch is Interoperable and Scalable Metabolomics Data Analysis with Microservices C. Steinbeck #gcc2018mainz | |
| WendyAnneWarr #gcc2018mainz last paper this morning is from Chris Steinbeck of Jena. Interoperation and scalable metabolomics data analysis with microservices. | |
| MichaelKGilson #gcc2018mainz Says training to eliminate bias is needed and nontrivial. Also says does generate cmpds outside GDB13. I'm not sure whether they are nonetheless chemically valid. | |
| --> MichaelKGilson Says easier to train AI on SMILES strings--his approach - - than on eg graph representations. | |
| WendyAnneWarr #gcc2018mainz canonical smiles do have limitations. Careful training or model will be biased. 68.9% of GDB generated with only 0.1% of it as training set | |
| MichaelKGilson #gcc2018mainz Arup-Pous... Initial goal not to have AI generate compounds with some property, but rather to generate cmpds in GDB13 in a complete and uniform manner. Idea is this offers a good unbiased prior, which can *then* be focused to cmpds with desired properties. | |
| --> MichaelKGilson #gcc2018mainz Says training to eliminate bias is needed and nontrivial. Also says does generate cmpds outside GDB13. I'm not sure whether they are nonetheless chemically valid. | |
| --> MichaelKGilson Says easier to train AI on SMILES strings--his approach - - than on eg graph representations. | |
| WendyAnneWarr #gcc2018mainz Arup-Pous. Many low-probable n-grams make the smiles overall more difficult to sample | |
| WendyAnneWarr #gcc2018mainz Arup-Pous https://t.co/YUqgb4qKcZ | |
| WendyAnneWarr #gcc2018mainz Arup-Pous. PCA maps JCAMD 2011 25(7) 637 | |
| RSC_CICAG Exploring the GDB-13 Chemical Space Using Deep Generative Models https://t.co/eCMpFQUucK #gcc2018mainz | |
| WendyAnneWarr #gcc2018mainz 2 billion smiles sampled every 5 epochs, uniquified and separated inside and outside GDB-13 | |
| WendyAnneWarr #gcc2018mainz Arup-Pous goes into a lot of detail about his training process | |
| FOellien #gcc2018mainz @AstraZeneca publication on exploring the GDB chemical space available as preprint https://t.co/g5jPCN38sT | |
| --> WendyAnneWarr @FOellien @AstraZeneca Thanks. Useful. | |
| --> tevangelidis @FOellien @AstraZeneca Interesting article. I am planning to start developing something similar once the D3R Challenge is over. Did you use the new deepSMILES representation https://t.co/UGymh4KMgs? | |
| RSC_CICAG Up next: exploring the GDB Chemical Space with Generative Models Based on Deep Recurrent Neural Networks | |
| J. Arús-Pous #gcc2018mainz | |
| --> RSC_CICAG Exploring the GDB-13 Chemical Space Using Deep Generative Models https://t.co/eCMpFQUucK #gcc2018mainz | |
| WendyAnneWarr #gcc2018mainz network ok again. Hurray! | |
| FOellien #gcc2018mainz https://t.co/75rXrLD7Xi | |
| WendyAnneWarr #gcc2018mainz This is Arup-Pous Exploring the GDB chemical space with generative models based on deep recurrent neural networks. It uses SMILES. Is this a problem? | |
| BZdrazil @nathanbroon is the next one to talk at #gcc2018mainz on Optimizing Molecular Design https://t.co/jseYXX8mkJ | |
| FOellien #gcc2018mainz Arus-Pous @AstraZeneca talks about exploring the GDB chem space w generative models based on deep recurrent #NeuralNetworks | |
| WendyAnneWarr Hotel network is too slow, so typing in Word and will upload | |
| as tweets later. | |
| #gcc2018mainz | |
| WendyAnneWarr #gcc2018mainz And this led Kolb to 520 nM ligand | |
| WendyAnneWarr #gcc2018mainz Olivecrona et al J Cheminf 2017 9 (1) RXN + SMILES = Reinvent | |
| WendyAnneWarr #gcc2018mainz Arup-Pous is with AZ in Gothenburg | |
| WendyAnneWarr #gcc2018mainz Next a talk from Josep Arus-Pous of Goteborg. Exploring the GDB chemical space with generative models based on deep recurrent neural networks. | |
| MichaelKGilson #gcc2018mainz Brown... Synth chem Turing test: do chemists prefer the synthesis of a compound proposed by a human chemist vs. the synth proposed by an AI. Says Segler AI is passing the test. Cool. Wonder how skilled the human in the test was... | |
| WendyAnneWarr #gcc2018mainz Brown. AI is experiencing a renaissance. Mol design around a while but more focused now. New generative models. Prospective success on live drug discovery projects. Remember they do not just design compounds; they make them also | |
| WendyAnneWarr #gcc2018mainz Segler et al in Nature on teaching AI to do retrosynthesis. It convinces chemists. Will change the world of synthesis design | |
| WendyAnneWarr #gcc2018mainz Sorry was unable to tweet Nathan Brown on multiobjective optimisation. Now he is talking about Live Design session among chemists and AI people etc. Building on compound from EvoChem | |
| FOellien #gcc2018mainz Nathan Brown @nathanbroon MOARF paper https://t.co/PztjOx9CvC | |
| baoilleach #gcc2018mainz tweets so far: https://t.co/THVgi8DP4T | |
| WendyAnneWarr #gcc2018mainz | |
| Nathan Brown keynote on optimizing molecular design. | |
| Benevolent AI is looking for drugs in its own labs. | |
| Entity graphs and ingesting to knowledge graphs. | |
| AI not new. Zupan and Gasteiger 1991 on AI. Publications | |
| even before that. | |
| WendyAnneWarr #gcc2018mainz Nathan Brown keynote on optimizing mol design. | |
| WendyAnneWarr #gcc2018mainz | |
| Sorry. Hitch in sending tweets. Kolb work led to 520 nM | |
| active in 6 weeks at reasonable cost | |
| CompChemEric Couldn't make to #gcc2018mainz but almost feel like being there thanks to the diligent tweets by @WendyAnneWarr @jchodera @FOellien | |
| @MichaelKGilson @peterkenny @CzodrowskiPaul! #AcademicTwitter at its best | |
| --> cdsouthan @CompChemEric @WendyAnneWarr @jchodera @FOellien @MichaelKGilson @peterkenny @CzodrowskiPaul Seconded, even though while wondering if ad hoc syndication/load-balancing could make the tweeting even better.... | |
| --> MichaelKGilson @cdsouthan @CompChemEric @WendyAnneWarr @jchodera @FOellien @peterkenny @CzodrowskiPaul Coordinating might take too much bandwidth... | |
| --> egonwillighagen @CompChemEric @WendyAnneWarr @jchodera @FOellien @MichaelKGilson @peterkenny @CzodrowskiPaul same here! | |
| FOellien #gcc2018mainz Nathan Brown @benevolent_ai on #ArtificialIntelligence and multiobjective optimization in #drugdiscovery | |
| WendyAnneWarr #gcc2018mainz Sorry about silence. Conf network down. | |
| MichaelKGilson #gcc2018mainz Kolb... Had synth done in automated format at company, but should be quite feasible in academic setting. Some rxns failed, but just forged ahead with the many that did... low-hanging fruit. Nice strategy. | |
| jchodera Brown: Many opportunities for AI to aid drug discovery. #gcc2018mainz https://t.co/44YyxoJfpu | |
| --> jchodera ...but we've been at it for a while. https://t.co/pCfmAJp4mK | |
| jchodera Brown: Trends in drug discovery: more data, but less progress? #gcc2018mainz https://t.co/9vwv6KU1bc | |
| --> jchodera Brown: Many opportunities for AI to aid drug discovery. #gcc2018mainz https://t.co/44YyxoJfpu | |
| --> jchodera ...but we've been at it for a while. https://t.co/pCfmAJp4mK | |
| jchodera Nathan Brown @nathanbroon of @benevolent_ai is up next at #gcc2018mainz talking about Optimizing Molecular Design! https://t.co/9eAG1ihkEH | |
| --> jchodera Brown: Trends in drug discovery: more data, but less progress? #gcc2018mainz https://t.co/9vwv6KU1bc | |
| --> jchodera Brown: Many opportunities for AI to aid drug discovery. #gcc2018mainz https://t.co/44YyxoJfpu | |
| --> jchodera ...but we've been at it for a while. https://t.co/pCfmAJp4mK | |
| RSC_CICAG The next speaker is Nathan Brown @benevolent_ai talking about Optimising Molecular Design #gcc2018mainz (it’s also me so don’t expect much tweeting!) | |
| --> macinchem @RSC_CICAG @benevolent_ai I thought multitasking was your forte | |
| RSC_CICAG 127 new data points within six weeks, costing €7700 #gcc2018mainz | |
| WendyAnneWarr #gcc2018mainz Kolb on agonists ,inverse agonists, antagonists. 60 more syntheses. All within 6 weeks at good price | |
| WendyAnneWarr #gcc2018mainz Kolb. SAR matrix organisation advises on what to make next | |
| RSC_CICAG 141/240 compounds synthesised, optimising for affinity of 520 nM gave another 16 compounds #gcc2018mainz | |
| --> RSC_CICAG 127 new data points within six weeks, costing €7700 #gcc2018mainz | |
| pwk2013 @MichaelKGilson Any mention of #MolecularComplexity (as opposed to synthetic complexity). Can cover #ChemicalSpace more effectively with structurally-prototypical compounds? #gcc2018mainz | |
| WendyAnneWarr #gcc2018mainz Kolb docking beta2AR binding site. First building blocks from suboptimal ligands shown. Elaborated two series 2 reactions 5 frag A 24 Frag B. Good results | |
| WendyAnneWarr #gcc2018mainz https://t.co/PIIG3ij33K can grow and merge frags- page available on same website | |
| MichaelKGilson #gcc2018mainz Kolb... Virtual library from purchasable reagents and reliable reactions. https://t.co/6djxzXJJC7 | |
| --> pwk2013 @MichaelKGilson Any mention of #MolecularComplexity (as opposed to synthetic complexity). Can cover #ChemicalSpace more effectively with structurally-prototypical compounds? #gcc2018mainz | |
| WendyAnneWarr #gcc2018mainz Kolb gets 21 million diverse prods from sets of building blocks and reactions. SCUBIDOO contains mols and potential synthesis routes. | |
| RSC_CICAG You can try it yourself here https://t.co/MYjzI32iMj #gcc2018mainz | |
| --> RSC_CICAG 141/240 compounds synthesised, optimising for affinity of 520 nM gave another 16 compounds #gcc2018mainz | |
| --> RSC_CICAG 127 new data points within six weeks, costing €7700 #gcc2018mainz | |
| RSC_CICAG SCUBIDOO for small molecules with potential synthetically accessible molecules: https://t.co/vFgSfT2Ewc #gcc2018mainz | |
| --> RSC_CICAG You can try it yourself here https://t.co/MYjzI32iMj #gcc2018mainz | |
| --> RSC_CICAG 141/240 compounds synthesised, optimising for affinity of 520 nM gave another 16 compounds #gcc2018mainz | |
| --> RSC_CICAG 127 new data points within six weeks, costing €7700 #gcc2018mainz | |
| WendyAnneWarr #gcc2018mainz Chevillard Kolb @JCIM_ACS JCIM 2015 55 1824. How to find the right compounds in chemical space | |
| WendyAnneWarr #gcc2018mainz Kolb. Targeting a really apolar binding site. Kolb gets right answers for Suvorexant. Novel compounds in docking screen shown. Manuscript in preparation | |
| pwk2013 @WendyAnneWarr Here's a relevant article of the dangers of giving weight to correlations with #LigandEfficiency and some of those attending #gcc2018mainz may have heard of Dr Sheridan https://t.co/uoz0AxON4Q | |
| WendyAnneWarr #gcc2018mainz Kolb. results of Parton et al can be validated computationally. Kolb et al PNAS 2009 106 6843. Docking screen. All hits are inverse agonists. Using more conformations leads to more agonists | |
| WendyAnneWarr #gcc2018mainz Kolb .GPCR conformation correlates with ligand efficiency (LE). Pardon et al ANIE 2018 57 5292 | |
| --> pwk2013 @WendyAnneWarr Here's a relevant article of the dangers of giving weight to correlations with #LigandEfficiency and some of those attending #gcc2018mainz may have heard of Dr Sheridan https://t.co/uoz0AxON4Q | |
| FOellien Rene DePlanque received the Gmelin-Beilstein award of the @GDCh_aktuell at the #gcc2018mainz https://t.co/TnwfqLuCn8 | |
| pwk2013 @WendyAnneWarr #SLN-to-#SMARTS conversion difficulties were invoked in an underwhelming response to criticism of #PAINS filters in the Seven Year Itch #gcc2018mainz https://t.co/ivonIGnRMQ | |
| RSC_CICAG Current favourite target in Kolb group are GPCRs #gcc2018mainz | |
| --> RSC_CICAG SCUBIDOO for small molecules with potential synthetically accessible molecules: https://t.co/vFgSfT2Ewc #gcc2018mainz | |
| --> RSC_CICAG You can try it yourself here https://t.co/MYjzI32iMj #gcc2018mainz | |
| --> RSC_CICAG 141/240 compounds synthesised, optimising for affinity of 520 nM gave another 16 compounds #gcc2018mainz | |
| --> RSC_CICAG 127 new data points within six weeks, costing €7700 #gcc2018mainz | |
| WendyAnneWarr #gcc2018mainz Peter Kolb of Marburg harnessing easily accessible chemical space | |
| FOellien #AI at #gcc2018mainz https://t.co/PgfkBToXoa | |
| RSC_CICAG Last speaker of this session is Peter Kolb talking about harnessing easily accessible chemical space for ligand discovery #gcc2018mainz | |
| --> RSC_CICAG Current favourite target in Kolb group are GPCRs #gcc2018mainz | |
| --> RSC_CICAG SCUBIDOO for small molecules with potential synthetically accessible molecules: https://t.co/vFgSfT2Ewc #gcc2018mainz | |
| --> RSC_CICAG You can try it yourself here https://t.co/MYjzI32iMj #gcc2018mainz | |
| --> RSC_CICAG 141/240 compounds synthesised, optimising for affinity of 520 nM gave another 16 compounds #gcc2018mainz | |
| --> RSC_CICAG 127 new data points within six weeks, costing €7700 #gcc2018mainz | |
| RSC_CICAG Quick search on an HSP90 inhibitor in Rarey’s modelling support server on my iPhone #gcc2018mainz https://t.co/4sm3FmEmQe | |
| RSC_CICAG Modelling support server: https://t.co/3CMhCfemdg #gcc2018mainz | |
| --> RSC_CICAG Quick search on an HSP90 inhibitor in Rarey’s modelling support server on my iPhone #gcc2018mainz https://t.co/4sm3FmEmQe | |
| MichaelKGilson #gcc2018mainz Rarey... cool tools to understand and analyze SMARTS patterns. https://t.co/AhmniRLII1 | |
| RSC_CICAG NAOMI ChemBio Suite https://t.co/Zr9slfTYBK #gcc2018mainz | |
| --> RSC_CICAG Modelling support server: https://t.co/3CMhCfemdg #gcc2018mainz | |
| --> RSC_CICAG Quick search on an HSP90 inhibitor in Rarey’s modelling support server on my iPhone #gcc2018mainz https://t.co/4sm3FmEmQe | |
| WendyAnneWarr #gcc2018mainz SMARTSviewer available to us on the web. This is good starting point for SMARTS analytics. | |
| WendyAnneWarr #gcc2018mainz Rarey . Hierarchical pattern schemes. Torsion library can be searched for errors. Halopyridines. Michael reactive centres visualised. Searching for quinone patterns and annotation for kinase | |
| RSC_CICAG Example 1: hierarchical scheme of sulfonyl halide patterns #gcc2018mainz | |
| --> RSC_CICAG NAOMI ChemBio Suite https://t.co/Zr9slfTYBK #gcc2018mainz | |
| --> RSC_CICAG Modelling support server: https://t.co/3CMhCfemdg #gcc2018mainz | |
| --> RSC_CICAG Quick search on an HSP90 inhibitor in Rarey’s modelling support server on my iPhone #gcc2018mainz https://t.co/4sm3FmEmQe | |
| WendyAnneWarr #gcc2018mainz Rarey. The recursion task is the most difficult. | |
| --> pwk2013 @WendyAnneWarr Although not as difficult as it was for the Sixth Army... | |
| RSC_CICAG Recursion resolution is computationally difficult to do #gcc2018mainz | |
| --> RSC_CICAG Example 1: hierarchical scheme of sulfonyl halide patterns #gcc2018mainz | |
| --> RSC_CICAG NAOMI ChemBio Suite https://t.co/Zr9slfTYBK #gcc2018mainz | |
| --> RSC_CICAG Modelling support server: https://t.co/3CMhCfemdg #gcc2018mainz | |
| --> RSC_CICAG Quick search on an HSP90 inhibitor in Rarey’s modelling support server on my iPhone #gcc2018mainz https://t.co/4sm3FmEmQe | |
| RSC_CICAG Many different structural filters from different companies and academia #gcc2018mainz | |
| --> RSC_CICAG Recursion resolution is computationally difficult to do #gcc2018mainz | |
| --> RSC_CICAG Example 1: hierarchical scheme of sulfonyl halide patterns #gcc2018mainz | |
| --> RSC_CICAG NAOMI ChemBio Suite https://t.co/Zr9slfTYBK #gcc2018mainz | |
| --> RSC_CICAG Modelling support server: https://t.co/3CMhCfemdg #gcc2018mainz | |
| --> RSC_CICAG Quick search on an HSP90 inhibitor in Rarey’s modelling support server on my iPhone #gcc2018mainz https://t.co/4sm3FmEmQe | |
| WendyAnneWarr #gcc2018mainz Rarey. SMARTScompare enumerates atom-type space. Then can get fingerprints and do similarity calc. You calculate largest common subpattern. | |
| RSC_CICAG Understanding Filter Pattern Collections with SMARTScompare https://t.co/tjFjNkBJgO #gcc2018mainz | |
| --> RSC_CICAG Many different structural filters from different companies and academia #gcc2018mainz | |
| --> RSC_CICAG Recursion resolution is computationally difficult to do #gcc2018mainz | |
| --> RSC_CICAG Example 1: hierarchical scheme of sulfonyl halide patterns #gcc2018mainz | |
| --> RSC_CICAG NAOMI ChemBio Suite https://t.co/Zr9slfTYBK #gcc2018mainz | |
| --> RSC_CICAG Modelling support server: https://t.co/3CMhCfemdg #gcc2018mainz | |
| --> RSC_CICAG Quick search on an HSP90 inhibitor in Rarey’s modelling support server on my iPhone #gcc2018mainz https://t.co/4sm3FmEmQe | |
| WendyAnneWarr #gcc2018mainz Rarey. Comparing chemical patterns hard if you are looking at the strings but the software makes it easier. PAINS patterns have been converted to SMARTS. Other filter collections can also be mined | |
| --> pwk2013 @WendyAnneWarr #SLN-to-#SMARTS conversion difficulties were invoked in an underwhelming response to criticism of #PAINS filters in the Seven Year Itch #gcc2018mainz https://t.co/ivonIGnRMQ | |
| RSC_CICAG PAINS patterns were first published and written in SLNs. Thanks to WDI they are now in SMARTS. #gcc2018mainz | |
| --> RSC_CICAG Understanding Filter Pattern Collections with SMARTScompare https://t.co/tjFjNkBJgO #gcc2018mainz | |
| --> RSC_CICAG Many different structural filters from different companies and academia #gcc2018mainz | |
| --> RSC_CICAG Recursion resolution is computationally difficult to do #gcc2018mainz | |
| --> RSC_CICAG Example 1: hierarchical scheme of sulfonyl halide patterns #gcc2018mainz | |
| --> RSC_CICAG NAOMI ChemBio Suite https://t.co/Zr9slfTYBK #gcc2018mainz | |
| --> RSC_CICAG Modelling support server: https://t.co/3CMhCfemdg #gcc2018mainz | |
| --> RSC_CICAG Quick search on an HSP90 inhibitor in Rarey’s modelling support server on my iPhone #gcc2018mainz https://t.co/4sm3FmEmQe | |
| WendyAnneWarr #gcc2018mainz Rarey also shows differences between actives and decoys in DUD (2006) | |
| RSC_CICAG Now presenting the SMARTSeditor https://t.co/mVQR6N3K1Z #gcc2018mainz | |
| --> RSC_CICAG PAINS patterns were first published and written in SLNs. Thanks to WDI they are now in SMARTS. #gcc2018mainz | |
| --> RSC_CICAG Understanding Filter Pattern Collections with SMARTScompare https://t.co/tjFjNkBJgO #gcc2018mainz | |
| --> RSC_CICAG Many different structural filters from different companies and academia #gcc2018mainz | |
| --> RSC_CICAG Recursion resolution is computationally difficult to do #gcc2018mainz | |
| --> RSC_CICAG Example 1: hierarchical scheme of sulfonyl halide patterns #gcc2018mainz | |
| --> RSC_CICAG NAOMI ChemBio Suite https://t.co/Zr9slfTYBK #gcc2018mainz | |
| --> RSC_CICAG Modelling support server: https://t.co/3CMhCfemdg #gcc2018mainz | |
| --> RSC_CICAG Quick search on an HSP90 inhibitor in Rarey’s modelling support server on my iPhone #gcc2018mainz https://t.co/4sm3FmEmQe | |
| WendyAnneWarr #gcc2018mainz Bietz et al @JCIM_ACS 2015 55 1635 reports SMARTSminer. Example is showing difference between COX-1 and COX-2 actives. Rarey shows movie | |
| RSC_CICAG SAR analysis permitted through SMARTS pattern comparisons. #gcc2018mainz | |
| --> RSC_CICAG Now presenting the SMARTSeditor https://t.co/mVQR6N3K1Z #gcc2018mainz | |
| --> RSC_CICAG PAINS patterns were first published and written in SLNs. Thanks to WDI they are now in SMARTS. #gcc2018mainz | |
| --> RSC_CICAG Understanding Filter Pattern Collections with SMARTScompare https://t.co/tjFjNkBJgO #gcc2018mainz | |
| --> RSC_CICAG Many different structural filters from different companies and academia #gcc2018mainz | |
| --> RSC_CICAG Recursion resolution is computationally difficult to do #gcc2018mainz | |
| --> RSC_CICAG Example 1: hierarchical scheme of sulfonyl halide patterns #gcc2018mainz | |
| --> RSC_CICAG NAOMI ChemBio Suite https://t.co/Zr9slfTYBK #gcc2018mainz | |
| --> RSC_CICAG Modelling support server: https://t.co/3CMhCfemdg #gcc2018mainz | |
| --> RSC_CICAG Quick search on an HSP90 inhibitor in Rarey’s modelling support server on my iPhone #gcc2018mainz https://t.co/4sm3FmEmQe | |
| pwk2013 @WendyAnneWarr Can it handle what were called vector bindings by #Daylight? #gcc2018mainz | |
| --> WendyAnneWarr @pwk2013 sorry. chairing and could not handle both questions and chairing | |
| --> pwk2013 @WendyAnneWarr No worries and you're doing a great job! | |
| RSC_CICAG Rarey’s @jcheminf paper on SMARTS Viewer is here: https://t.co/AiOlUu4E8y #gcc2018mainz | |
| --> RSC_CICAG SAR analysis permitted through SMARTS pattern comparisons. #gcc2018mainz | |
| --> RSC_CICAG Now presenting the SMARTSeditor https://t.co/mVQR6N3K1Z #gcc2018mainz | |
| --> RSC_CICAG PAINS patterns were first published and written in SLNs. Thanks to WDI they are now in SMARTS. #gcc2018mainz | |
| --> RSC_CICAG Understanding Filter Pattern Collections with SMARTScompare https://t.co/tjFjNkBJgO #gcc2018mainz | |
| --> RSC_CICAG Many different structural filters from different companies and academia #gcc2018mainz | |
| --> RSC_CICAG Recursion resolution is computationally difficult to do #gcc2018mainz | |
| --> RSC_CICAG Example 1: hierarchical scheme of sulfonyl halide patterns #gcc2018mainz | |
| --> RSC_CICAG NAOMI ChemBio Suite https://t.co/Zr9slfTYBK #gcc2018mainz | |
| --> RSC_CICAG Modelling support server: https://t.co/3CMhCfemdg #gcc2018mainz | |
| --> RSC_CICAG Quick search on an HSP90 inhibitor in Rarey’s modelling support server on my iPhone #gcc2018mainz https://t.co/4sm3FmEmQe | |
| RSC_CICAG Emphasis on intuitive user experiences. SMARTS strings appear dynamical as you draw the structural query. #gcc2018mainz | |
| --> RSC_CICAG Rarey’s @jcheminf paper on SMARTS Viewer is here: https://t.co/AiOlUu4E8y #gcc2018mainz | |
| --> RSC_CICAG SAR analysis permitted through SMARTS pattern comparisons. #gcc2018mainz | |
| --> RSC_CICAG Now presenting the SMARTSeditor https://t.co/mVQR6N3K1Z #gcc2018mainz | |
| --> RSC_CICAG PAINS patterns were first published and written in SLNs. Thanks to WDI they are now in SMARTS. #gcc2018mainz | |
| --> RSC_CICAG Understanding Filter Pattern Collections with SMARTScompare https://t.co/tjFjNkBJgO #gcc2018mainz | |
| --> RSC_CICAG Many different structural filters from different companies and academia #gcc2018mainz | |
| --> RSC_CICAG Recursion resolution is computationally difficult to do #gcc2018mainz | |
| --> RSC_CICAG Example 1: hierarchical scheme of sulfonyl halide patterns #gcc2018mainz | |
| --> RSC_CICAG NAOMI ChemBio Suite https://t.co/Zr9slfTYBK #gcc2018mainz | |
| --> RSC_CICAG Modelling support server: https://t.co/3CMhCfemdg #gcc2018mainz | |
| --> RSC_CICAG Quick search on an HSP90 inhibitor in Rarey’s modelling support server on my iPhone #gcc2018mainz https://t.co/4sm3FmEmQe | |
| WendyAnneWarr #gcc2018mainz SMARTSeditor for interactive design. Rarey shows movie | |
| --> pwk2013 @WendyAnneWarr Can it handle what were called vector bindings by #Daylight? #gcc2018mainz | |
| --> WendyAnneWarr @pwk2013 sorry. chairing and could not handle both questions and chairing | |
| --> pwk2013 @WendyAnneWarr No worries and you're doing a great job! | |
| WendyAnneWarr #gcc2018mainz Rarey. JCIM 2010 50 1529 reports SMARTSview. | |
| WendyAnneWarr #gcc2018mainz Rarey. SMARTS is a universal chemical pattern language. | |
| RSC_CICAG Rarey’s SMARTS viewer is super cool and available here: https://t.co/v83iwMLoU7 #gcc2018mainz | |
| --> RSC_CICAG Emphasis on intuitive user experiences. SMARTS strings appear dynamical as you draw the structural query. #gcc2018mainz | |
| --> RSC_CICAG Rarey’s @jcheminf paper on SMARTS Viewer is here: https://t.co/AiOlUu4E8y #gcc2018mainz | |
| --> RSC_CICAG SAR analysis permitted through SMARTS pattern comparisons. #gcc2018mainz | |
| --> RSC_CICAG Now presenting the SMARTSeditor https://t.co/mVQR6N3K1Z #gcc2018mainz | |
| --> RSC_CICAG PAINS patterns were first published and written in SLNs. Thanks to WDI they are now in SMARTS. #gcc2018mainz | |
| --> RSC_CICAG Understanding Filter Pattern Collections with SMARTScompare https://t.co/tjFjNkBJgO #gcc2018mainz | |
| --> RSC_CICAG Many different structural filters from different companies and academia #gcc2018mainz | |
| --> RSC_CICAG Recursion resolution is computationally difficult to do #gcc2018mainz | |
| --> RSC_CICAG Example 1: hierarchical scheme of sulfonyl halide patterns #gcc2018mainz | |
| --> RSC_CICAG NAOMI ChemBio Suite https://t.co/Zr9slfTYBK #gcc2018mainz | |
| --> RSC_CICAG Modelling support server: https://t.co/3CMhCfemdg #gcc2018mainz | |
| --> RSC_CICAG Quick search on an HSP90 inhibitor in Rarey’s modelling support server on my iPhone #gcc2018mainz https://t.co/4sm3FmEmQe | |
| RSC_CICAG Second speaker of the day is Matthias Rarey on SMARTS Analytics #gcc2018mainz | |
| --> RSC_CICAG Rarey’s SMARTS viewer is super cool and available here: https://t.co/v83iwMLoU7 #gcc2018mainz | |
| --> RSC_CICAG Emphasis on intuitive user experiences. SMARTS strings appear dynamical as you draw the structural query. #gcc2018mainz | |
| --> RSC_CICAG Rarey’s @jcheminf paper on SMARTS Viewer is here: https://t.co/AiOlUu4E8y #gcc2018mainz | |
| --> RSC_CICAG SAR analysis permitted through SMARTS pattern comparisons. #gcc2018mainz | |
| --> RSC_CICAG Now presenting the SMARTSeditor https://t.co/mVQR6N3K1Z #gcc2018mainz | |
| --> RSC_CICAG PAINS patterns were first published and written in SLNs. Thanks to WDI they are now in SMARTS. #gcc2018mainz | |
| --> RSC_CICAG Understanding Filter Pattern Collections with SMARTScompare https://t.co/tjFjNkBJgO #gcc2018mainz | |
| --> RSC_CICAG Many different structural filters from different companies and academia #gcc2018mainz | |
| --> RSC_CICAG Recursion resolution is computationally difficult to do #gcc2018mainz | |
| --> RSC_CICAG Example 1: hierarchical scheme of sulfonyl halide patterns #gcc2018mainz | |
| --> RSC_CICAG NAOMI ChemBio Suite https://t.co/Zr9slfTYBK #gcc2018mainz | |
| --> RSC_CICAG Modelling support server: https://t.co/3CMhCfemdg #gcc2018mainz | |
| --> RSC_CICAG Quick search on an HSP90 inhibitor in Rarey’s modelling support server on my iPhone #gcc2018mainz https://t.co/4sm3FmEmQe | |
| WendyAnneWarr #gcc2018mainz After Gilson we return to cheminformatics and drug discovery data session. I am chairing it. First is Matthias Rarey of Hamburg on SMARTS analytics. | |
| --> pwk2013 @WendyAnneWarr Be very strict! I know that you will. | |
| pwk2013 @WendyAnneWarr Atom-centered charges? Partial charge models typically focus on distribution of charge between atoms but distribution of charge within atoms influences #HydrogenBond strength. Why is F such a weak #HB acceptor? #gcc2018mainz https://t.co/k8mKY2lgRj | |
| WendyAnneWarr #gcc2018mainz Gilson. Using experimental binding data to optimise force fields. J solution chem 2018 | |
| RSC_CICAG Using experimental binding data to optimise force fields. #gcc2018mainz | |
| RSC_CICAG Host-guest bonding feee energies with smirnoff99Frosst and GAFF shows pretty good correlation. #gcc2018mainz | |
| --> RSC_CICAG Using experimental binding data to optimise force fields. #gcc2018mainz | |
| WendyAnneWarr #gcc2018mainz Gilson. SMIRNOFF reported in JCTC 2018 is a format to specify a force field | |
| RSC_CICAG Escaping Atom Types in Force Fields Using Direct Chemical Perception https://t.co/1bobalCYAl #gcc2018mainz | |
| --> RSC_CICAG Host-guest bonding feee energies with smirnoff99Frosst and GAFF shows pretty good correlation. #gcc2018mainz | |
| --> RSC_CICAG Using experimental binding data to optimise force fields. #gcc2018mainz | |
| RSC_CICAG Open Force Field Initiative: https://t.co/G6qcIjhF08 led by @MichaelKGilson @davidlmobley @jchodera amongst others. #gcc2018mainz | |
| --> RSC_CICAG Escaping Atom Types in Force Fields Using Direct Chemical Perception https://t.co/1bobalCYAl #gcc2018mainz | |
| --> RSC_CICAG Host-guest bonding feee energies with smirnoff99Frosst and GAFF shows pretty good correlation. #gcc2018mainz | |
| --> RSC_CICAG Using experimental binding data to optimise force fields. #gcc2018mainz | |
| WendyAnneWarr #gcc2018mainz https://t.co/4nIXFZfIdD | |
| WendyAnneWarr #gcc2018mainz Cezard et al PCCP; JCTC 2017 best calc vs experimental delta G. Force fields are the biggest challenge. SAMPL looks into this too. | |
| RSC_CICAG Force field errors remain an unsolved challenge in this field. Supported by results from SAMPL. “Must limit accuracy for many CADD methods” #gcc2018mainz | |
| --> RSC_CICAG Open Force Field Initiative: https://t.co/G6qcIjhF08 led by @MichaelKGilson @davidlmobley @jchodera amongst others. #gcc2018mainz | |
| --> RSC_CICAG Escaping Atom Types in Force Fields Using Direct Chemical Perception https://t.co/1bobalCYAl #gcc2018mainz | |
| --> RSC_CICAG Host-guest bonding feee energies with smirnoff99Frosst and GAFF shows pretty good correlation. #gcc2018mainz | |
| --> RSC_CICAG Using experimental binding data to optimise force fields. #gcc2018mainz | |
| WendyAnneWarr #gcc2018mainz Velez-Viga and Gilson JCC ref? | |
| WendyAnneWarr #gcc2018mainz Gilson. Host-guest systems as models for protein- ligand binding makes it easier to tackle the three possible sources of error | |
| WendyAnneWarr #gcc2018mainz Gilson. Is the success consistent? The FE methods are not doing too well. Why? Must run the simulation long enough. Incorrect tautomer. Approx force fields. | |
| --> pwk2013 @WendyAnneWarr Atom-centered charges? Partial charge models typically focus on distribution of charge between atoms but distribution of charge within atoms influences #HydrogenBond strength. Why is F such a weak #HB acceptor? #gcc2018mainz https://t.co/k8mKY2lgRj | |
| WendyAnneWarr #gcc2018mainz Gilson. Grand challenge 2 Gaieb et al JCAMD 2017. | |
| WendyAnneWarr #gcc2018mainz Gilson moves on to testing free energy methods. He has produced sets of 5-20 similar compounds, easily inter converted alchemically | |
| RSC_CICAG Greater than 2,000 cross-docking studies in 64 weeks. Ramping up now. #gcc2018mainz | |
| --> RSC_CICAG Force field errors remain an unsolved challenge in this field. Supported by results from SAMPL. “Must limit accuracy for many CADD methods” #gcc2018mainz | |
| --> RSC_CICAG Open Force Field Initiative: https://t.co/G6qcIjhF08 led by @MichaelKGilson @davidlmobley @jchodera amongst others. #gcc2018mainz | |
| --> RSC_CICAG Escaping Atom Types in Force Fields Using Direct Chemical Perception https://t.co/1bobalCYAl #gcc2018mainz | |
| --> RSC_CICAG Host-guest bonding feee energies with smirnoff99Frosst and GAFF shows pretty good correlation. #gcc2018mainz | |
| --> RSC_CICAG Using experimental binding data to optimise force fields. #gcc2018mainz | |
| WendyAnneWarr #gcc2018mainz Gilson. Using ligand similarity improves accuracy. | |
| CzodrowskiPaul @MichaelKGilson Next step at D3R: Increase the throughput of the calculations: | |
| Continuous evaluation of ligand pose prediction (CELPP): Link predictions to release of new PDB structures #gcc2018mainz | |
| --> dr_greg_landrum @CzodrowskiPaul @MichaelKGilson As you know, this isn't my field, but is there a clear difference between this idea and Cameo? https://t.co/7QITNPexof | |
| --> jchodera @dr_greg_landrum @CzodrowskiPaul @MichaelKGilson Isn't CAMEO for protein structure prediction, not protein-ligand docking? | |
| --> MichaelKGilson @jchodera @dr_greg_landrum @CzodrowskiPaul Exactly. We were inspired by and have interacted with Torsten Schwede and Jurgen Hass, in relation to the CAMEO protein structure prediction challenge. | |
| --> dr_greg_landrum @MichaelKGilson @jchodera @CzodrowskiPaul Cool, thanks for the clarification. | |
| RSC_CICAG No effort to parametrise the docking servers. May not be good to apply in all cases. #gcc2018mainz | |
| --> RSC_CICAG Greater than 2,000 cross-docking studies in 64 weeks. Ramping up now. #gcc2018mainz | |
| --> RSC_CICAG Force field errors remain an unsolved challenge in this field. Supported by results from SAMPL. “Must limit accuracy for many CADD methods” #gcc2018mainz | |
| --> RSC_CICAG Open Force Field Initiative: https://t.co/G6qcIjhF08 led by @MichaelKGilson @davidlmobley @jchodera amongst others. #gcc2018mainz | |
| --> RSC_CICAG Escaping Atom Types in Force Fields Using Direct Chemical Perception https://t.co/1bobalCYAl #gcc2018mainz | |
| --> RSC_CICAG Host-guest bonding feee energies with smirnoff99Frosst and GAFF shows pretty good correlation. #gcc2018mainz | |
| --> RSC_CICAG Using experimental binding data to optimise force fields. #gcc2018mainz | |
| WendyAnneWarr #gcc2018mainz Gilson now has more than 2000 cross-docking cases over 64 weeks so stats can now be gathered | |
| RSC_CICAG Four “in-house” docking servers: AutoDock Vina, GLIDE, OE FRED, and rDock. #gcc2018mainz | |
| --> RSC_CICAG No effort to parametrise the docking servers. May not be good to apply in all cases. #gcc2018mainz | |
| --> RSC_CICAG Greater than 2,000 cross-docking studies in 64 weeks. Ramping up now. #gcc2018mainz | |
| --> RSC_CICAG Force field errors remain an unsolved challenge in this field. Supported by results from SAMPL. “Must limit accuracy for many CADD methods” #gcc2018mainz | |
| --> RSC_CICAG Open Force Field Initiative: https://t.co/G6qcIjhF08 led by @MichaelKGilson @davidlmobley @jchodera amongst others. #gcc2018mainz | |
| --> RSC_CICAG Escaping Atom Types in Force Fields Using Direct Chemical Perception https://t.co/1bobalCYAl #gcc2018mainz | |
| --> RSC_CICAG Host-guest bonding feee energies with smirnoff99Frosst and GAFF shows pretty good correlation. #gcc2018mainz | |
| --> RSC_CICAG Using experimental binding data to optimise force fields. #gcc2018mainz | |
| WendyAnneWarr #gcc2018mainz. Gilson. https://t.co/VNTNB7keHB | |
| WendyAnneWarr #gcc2018mainz Gilson tabulated top performing solutions for Cathepsin D. All of them used ligand similarity. Need to see next year’s efforts too. continuous evaluation of ligand pose predictions CELLP | |
| RSC_CICAG All well-performing methods used ligand similarity: dock into structure with most similar ligand already experimentally determined. Also, use ligand information to generate overlays and pharmacophore elucidation #gcc2018mainz | |
| --> RSC_CICAG Four “in-house” docking servers: AutoDock Vina, GLIDE, OE FRED, and rDock. #gcc2018mainz | |
| --> RSC_CICAG No effort to parametrise the docking servers. May not be good to apply in all cases. #gcc2018mainz | |
| --> RSC_CICAG Greater than 2,000 cross-docking studies in 64 weeks. Ramping up now. #gcc2018mainz | |
| --> RSC_CICAG Force field errors remain an unsolved challenge in this field. Supported by results from SAMPL. “Must limit accuracy for many CADD methods” #gcc2018mainz | |
| --> RSC_CICAG Open Force Field Initiative: https://t.co/G6qcIjhF08 led by @MichaelKGilson @davidlmobley @jchodera amongst others. #gcc2018mainz | |
| --> RSC_CICAG Escaping Atom Types in Force Fields Using Direct Chemical Perception https://t.co/1bobalCYAl #gcc2018mainz | |
| --> RSC_CICAG Host-guest bonding feee energies with smirnoff99Frosst and GAFF shows pretty good correlation. #gcc2018mainz | |
| --> RSC_CICAG Using experimental binding data to optimise force fields. #gcc2018mainz | |
| RSC_CICAG Multiple methods performing equally well with different methods coming from academia and industry #gcc2018mainz | |
| --> RSC_CICAG All well-performing methods used ligand similarity: dock into structure with most similar ligand already experimentally determined. Also, use ligand information to generate overlays and pharmacophore elucidation #gcc2018mainz | |
| --> RSC_CICAG Four “in-house” docking servers: AutoDock Vina, GLIDE, OE FRED, and rDock. #gcc2018mainz | |
| --> RSC_CICAG No effort to parametrise the docking servers. May not be good to apply in all cases. #gcc2018mainz | |
| --> RSC_CICAG Greater than 2,000 cross-docking studies in 64 weeks. Ramping up now. #gcc2018mainz | |
| --> RSC_CICAG Force field errors remain an unsolved challenge in this field. Supported by results from SAMPL. “Must limit accuracy for many CADD methods” #gcc2018mainz | |
| --> RSC_CICAG Open Force Field Initiative: https://t.co/G6qcIjhF08 led by @MichaelKGilson @davidlmobley @jchodera amongst others. #gcc2018mainz | |
| --> RSC_CICAG Escaping Atom Types in Force Fields Using Direct Chemical Perception https://t.co/1bobalCYAl #gcc2018mainz | |
| --> RSC_CICAG Host-guest bonding feee energies with smirnoff99Frosst and GAFF shows pretty good correlation. #gcc2018mainz | |
| --> RSC_CICAG Using experimental binding data to optimise force fields. #gcc2018mainz | |
| WendyAnneWarr #gcc2018mainz Gilson . There is a “what we have learned” page on that drug design resource. Challenge results are published in JCAMD | |
| RSC_CICAG Drug Design Data Resource is a website and resource for releasing challenges to the community with real-world data from pharma. https://t.co/Mn3CI81Rh1 #gcc2018mainz | |
| --> RSC_CICAG Multiple methods performing equally well with different methods coming from academia and industry #gcc2018mainz | |
| --> RSC_CICAG All well-performing methods used ligand similarity: dock into structure with most similar ligand already experimentally determined. Also, use ligand information to generate overlays and pharmacophore elucidation #gcc2018mainz | |
| --> RSC_CICAG Four “in-house” docking servers: AutoDock Vina, GLIDE, OE FRED, and rDock. #gcc2018mainz | |
| --> RSC_CICAG No effort to parametrise the docking servers. May not be good to apply in all cases. #gcc2018mainz | |
| --> RSC_CICAG Greater than 2,000 cross-docking studies in 64 weeks. Ramping up now. #gcc2018mainz | |
| --> RSC_CICAG Force field errors remain an unsolved challenge in this field. Supported by results from SAMPL. “Must limit accuracy for many CADD methods” #gcc2018mainz | |
| --> RSC_CICAG Open Force Field Initiative: https://t.co/G6qcIjhF08 led by @MichaelKGilson @davidlmobley @jchodera amongst others. #gcc2018mainz | |
| --> RSC_CICAG Escaping Atom Types in Force Fields Using Direct Chemical Perception https://t.co/1bobalCYAl #gcc2018mainz | |
| --> RSC_CICAG Host-guest bonding feee energies with smirnoff99Frosst and GAFF shows pretty good correlation. #gcc2018mainz | |
| --> RSC_CICAG Using experimental binding data to optimise force fields. #gcc2018mainz | |
| WendyAnneWarr #gcc2018mainz Gilson. Challenging to evaluate protein ligand modelling software. Thus https://t.co/HwkzRz3Nsu resource | |
| WendyAnneWarr #gcc2018mainz Gilson needs community action to drive required deposition by authors toChEMBL and BindingDB | |
| --> cdsouthan @WendyAnneWarr As SAB member 4 the latter, I'd say Amen - but we have been up against author/journal passive resistance forever..... At least @MichaelKGilson gets credit/kudos/Karma for getting SMILES into @JMedChem sup. dat. (but nuts that @ACSMedChemLett never followed suit) | |
| --> WendyAnneWarr @cdsouthan @MichaelKGilson @JMedChem @ACSMedChemLett Your name was on Gilson’s acknowledgement slide | |
| --> cdsouthan @WendyAnneWarr @MichaelKGilson @JMedChem @ACSMedChemLett :) but for my SAB inputs I posit the ballance of beers-owed would still be in my favouour | |
| WendyAnneWarr #gcc2018mainz Gilson. https://t.co/hNuXeEXUnR | |
| RSC_CICAG BindingDB has links to PDB, machine readable by article, ready-to-run QSAR datasets of congeneric series #gcc2018mainz https://t.co/DbkjDF9iex | |
| --> RSC_CICAG Drug Design Data Resource is a website and resource for releasing challenges to the community with real-world data from pharma. https://t.co/Mn3CI81Rh1 #gcc2018mainz | |
| --> RSC_CICAG Multiple methods performing equally well with different methods coming from academia and industry #gcc2018mainz | |
| --> RSC_CICAG All well-performing methods used ligand similarity: dock into structure with most similar ligand already experimentally determined. Also, use ligand information to generate overlays and pharmacophore elucidation #gcc2018mainz | |
| --> RSC_CICAG Four “in-house” docking servers: AutoDock Vina, GLIDE, OE FRED, and rDock. #gcc2018mainz | |
| --> RSC_CICAG No effort to parametrise the docking servers. May not be good to apply in all cases. #gcc2018mainz | |
| --> RSC_CICAG Greater than 2,000 cross-docking studies in 64 weeks. Ramping up now. #gcc2018mainz | |
| --> RSC_CICAG Force field errors remain an unsolved challenge in this field. Supported by results from SAMPL. “Must limit accuracy for many CADD methods” #gcc2018mainz | |
| --> RSC_CICAG Open Force Field Initiative: https://t.co/G6qcIjhF08 led by @MichaelKGilson @davidlmobley @jchodera amongst others. #gcc2018mainz | |
| --> RSC_CICAG Escaping Atom Types in Force Fields Using Direct Chemical Perception https://t.co/1bobalCYAl #gcc2018mainz | |
| --> RSC_CICAG Host-guest bonding feee energies with smirnoff99Frosst and GAFF shows pretty good correlation. #gcc2018mainz | |
| --> RSC_CICAG Using experimental binding data to optimise force fields. #gcc2018mainz | |
| WendyAnneWarr #gcc2018mainz Michael Gilson opens Tuesday morning session with keynote talk that should have opened the simulations session yesterday. Starts by telling us about BindingDB | |
| RSC_CICAG BindingDB has 1,500,000 data points for 7,000 proteins and 650,000 drug-like compounds #gcc2018mainz | |
| --> RSC_CICAG BindingDB has links to PDB, machine readable by article, ready-to-run QSAR datasets of congeneric series #gcc2018mainz https://t.co/DbkjDF9iex | |
| --> RSC_CICAG Drug Design Data Resource is a website and resource for releasing challenges to the community with real-world data from pharma. https://t.co/Mn3CI81Rh1 #gcc2018mainz | |
| --> RSC_CICAG Multiple methods performing equally well with different methods coming from academia and industry #gcc2018mainz | |
| --> RSC_CICAG All well-performing methods used ligand similarity: dock into structure with most similar ligand already experimentally determined. Also, use ligand information to generate overlays and pharmacophore elucidation #gcc2018mainz | |
| --> RSC_CICAG Four “in-house” docking servers: AutoDock Vina, GLIDE, OE FRED, and rDock. #gcc2018mainz | |
| --> RSC_CICAG No effort to parametrise the docking servers. May not be good to apply in all cases. #gcc2018mainz | |
| --> RSC_CICAG Greater than 2,000 cross-docking studies in 64 weeks. Ramping up now. #gcc2018mainz | |
| --> RSC_CICAG Force field errors remain an unsolved challenge in this field. Supported by results from SAMPL. “Must limit accuracy for many CADD methods” #gcc2018mainz | |
| --> RSC_CICAG Open Force Field Initiative: https://t.co/G6qcIjhF08 led by @MichaelKGilson @davidlmobley @jchodera amongst others. #gcc2018mainz | |
| --> RSC_CICAG Escaping Atom Types in Force Fields Using Direct Chemical Perception https://t.co/1bobalCYAl #gcc2018mainz | |
| --> RSC_CICAG Host-guest bonding feee energies with smirnoff99Frosst and GAFF shows pretty good correlation. #gcc2018mainz | |
| --> RSC_CICAG Using experimental binding data to optimise force fields. #gcc2018mainz | |
| egonwillighagen making literature FAIR again, I present: literature about the KEGG database: https://t.co/D2HiDOWMFI #gcc2018mainz (cc @SMaLLCaT4Sci @mkutmon) https://t.co/xIyQwmifQs | |
| RSC_CICAG Last day of #gcc2018mainz starting soon with talk from @MichaelKGilson: Toward Improved Accuracy in Computer-Aided Drug Design | |
| --> RSC_CICAG BindingDB has 1,500,000 data points for 7,000 proteins and 650,000 drug-like compounds #gcc2018mainz | |
| --> RSC_CICAG BindingDB has links to PDB, machine readable by article, ready-to-run QSAR datasets of congeneric series #gcc2018mainz https://t.co/DbkjDF9iex | |
| --> RSC_CICAG Drug Design Data Resource is a website and resource for releasing challenges to the community with real-world data from pharma. https://t.co/Mn3CI81Rh1 #gcc2018mainz | |
| --> RSC_CICAG Multiple methods performing equally well with different methods coming from academia and industry #gcc2018mainz | |
| --> RSC_CICAG All well-performing methods used ligand similarity: dock into structure with most similar ligand already experimentally determined. Also, use ligand information to generate overlays and pharmacophore elucidation #gcc2018mainz | |
| --> RSC_CICAG Four “in-house” docking servers: AutoDock Vina, GLIDE, OE FRED, and rDock. #gcc2018mainz | |
| --> RSC_CICAG No effort to parametrise the docking servers. May not be good to apply in all cases. #gcc2018mainz | |
| --> RSC_CICAG Greater than 2,000 cross-docking studies in 64 weeks. Ramping up now. #gcc2018mainz | |
| --> RSC_CICAG Force field errors remain an unsolved challenge in this field. Supported by results from SAMPL. “Must limit accuracy for many CADD methods” #gcc2018mainz | |
| --> RSC_CICAG Open Force Field Initiative: https://t.co/G6qcIjhF08 led by @MichaelKGilson @davidlmobley @jchodera amongst others. #gcc2018mainz | |
| --> RSC_CICAG Escaping Atom Types in Force Fields Using Direct Chemical Perception https://t.co/1bobalCYAl #gcc2018mainz | |
| --> RSC_CICAG Host-guest bonding feee energies with smirnoff99Frosst and GAFF shows pretty good correlation. #gcc2018mainz | |
| --> RSC_CICAG Using experimental binding data to optimise force fields. #gcc2018mainz | |
| RSC_CICAG We visited the Gutenberg museum. For a field steeped in books this was a lovely venue #gcc2018mainz https://t.co/pKRj9wThFz | |
| --> WendyAnneWarr @RSC_CICAG naughty. no photos allowed 😀 | |
| --> RSC_CICAG @WendyAnneWarr Only in the one room I was told. Hope I’m not in trouble. | |
| CzodrowskiPaul Social part2 of #gcc2018mainz: Dinner time https://t.co/0IMQot4wG9 | |
| CzodrowskiPaul Social Event, pt1, at the #gcc2018mainz: book-printing the Gutenberg Style: https://t.co/tnpg9YLwWO | |
| GJPvWesten Beer menu.. very nice #gcc2018mainz https://t.co/O3EdbnWTlx | |
| RSC_CICAG Five different species of Ebola virus: Zaire, Sudan, Bundibugyo, Tai Forest all human pathogenic. #gcc2018mainz | |
| RSC_CICAG Pappalardo is in Xavier Barril’s lab in Barcelona https://t.co/FyZqJ9UpF2 #gcc2018mainz | |
| --> RSC_CICAG Five different species of Ebola virus: Zaire, Sudan, Bundibugyo, Tai Forest all human pathogenic. #gcc2018mainz | |
| WendyAnneWarr #gcc2018mainz Pappalardo et al combine bioinformatics and cheminformatics tools to elucidate druggability of VP24 and identify small mols that may interfere with its complex with KPNA5. | |
| WendyAnneWarr #gcc2018mainz Pappalardo et al MD simulations reported in Bioinformatics 2017 33 (13) 1911; current work is about work in Alvarez-Garcia et al JCTC 2014 10 2608 and J Med Chem 2014 57 8530. | |
| RSC_CICAG Last speaker of the day is Morena Pappalardo on Computational Approaches to Identify Potential Inhibitors of Ebolavirus Protein VP24 #gcc2018mainz | |
| --> RSC_CICAG Pappalardo is in Xavier Barril’s lab in Barcelona https://t.co/FyZqJ9UpF2 #gcc2018mainz | |
| --> RSC_CICAG Five different species of Ebola virus: Zaire, Sudan, Bundibugyo, Tai Forest all human pathogenic. #gcc2018mainz | |
| WendyAnneWarr #gcc2018mainz Morena Pappalardo, Univ Barcelona, computational approaches to identify potential inhibitors of ebolavirus protein VP24, Barril is co-author, and so is Wass of Canterbury UK | |
| FOellien #gcc2018mainz Bereau work available on arXiv https://t.co/JKkDvtBLDT | |
| RSC_CICAG High-throughout simulations for generating databases of permeabilities from physics-based models. #gcc2018mainz | |
| RSC_CICAG Comparing ChEMBL to GDB to investigate synthesised versus combinatorially generates structures. #gcc2018mainz | |
| RSC_CICAG Impact of chemical groups on permeability helping to navigate chemistry space #gcc2018mainz | |
| --> RSC_CICAG Comparing ChEMBL to GDB to investigate synthesised versus combinatorially generates structures. #gcc2018mainz | |
| --> RSC_CICAG High-throughout simulations for generating databases of permeabilities from physics-based models. #gcc2018mainz | |
| RSC_CICAG Bereau’s group website: https://t.co/8wD1ongRwx #gcc2018mainz | |
| --> RSC_CICAG Impact of chemical groups on permeability helping to navigate chemistry space #gcc2018mainz | |
| --> RSC_CICAG Comparing ChEMBL to GDB to investigate synthesised versus combinatorially generates structures. #gcc2018mainz | |
| --> RSC_CICAG High-throughout simulations for generating databases of permeabilities from physics-based models. #gcc2018mainz | |
| WendyAnneWarr #gcc2018mainz Bereau et al. JCTC 2015 11 2783; J Chem Phys 2017 147 125101; Menichetti et al arXiv 1805.10158 | |
| WendyAnneWarr #gcc2018mainz Tristan Bereau of Max Planck Institute for Polymer Research, Mainz, on drug-membrane permeabilities across chemical space. | |
| RSC_CICAG Next is Drug-Membrane Permeabilities across Chemical Space by Tristan Bereau #gcc2018mainz | |
| --> RSC_CICAG Bereau’s group website: https://t.co/8wD1ongRwx #gcc2018mainz | |
| --> RSC_CICAG Impact of chemical groups on permeability helping to navigate chemistry space #gcc2018mainz | |
| --> RSC_CICAG Comparing ChEMBL to GDB to investigate synthesised versus combinatorially generates structures. #gcc2018mainz | |
| --> RSC_CICAG High-throughout simulations for generating databases of permeabilities from physics-based models. #gcc2018mainz | |
| RSC_CICAG Toxicity Informatics using NLP and image analysis #gcc2018mainz | |
| WendyAnneWarr #gcc2018mainz mcGaughey. mike Bower at CCG user meeting 2018 talked about this (ddi) | |
| RSC_CICAG Atropisomerism and phototoxicity can be a big problem. Lots of QM being done at Bertex #gcc2018mainz | |
| --> RSC_CICAG Toxicity Informatics using NLP and image analysis #gcc2018mainz | |
| WendyAnneWarr #gcc2018mainz McGaughey. Drug drug interactions must be considered. Beware atropisomerism and phototoxicity | |
| WendyAnneWarr #gcc2018mainz | |
| RSC_CICAG Strong signals: no context, no parameter sensitivity, large effect and statistically significant, obvous to novices. #gcc2018mainz | |
| --> RSC_CICAG Atropisomerism and phototoxicity can be a big problem. Lots of QM being done at Bertex #gcc2018mainz | |
| --> RSC_CICAG Toxicity Informatics using NLP and image analysis #gcc2018mainz | |
| WendyAnneWarr #gcc2018mainz Sherborne MCGaughey et al JCAMD 2016 30 1139. FEP is not simple. Leave the expert tools to experts. | |
| RSC_CICAG Collaborating to improve the use of free-energy and other quantitative methods in drug discovery https://t.co/iWeoSLHfHC #gcc2018mainz | |
| --> RSC_CICAG Strong signals: no context, no parameter sensitivity, large effect and statistically significant, obvous to novices. #gcc2018mainz | |
| --> RSC_CICAG Atropisomerism and phototoxicity can be a big problem. Lots of QM being done at Bertex #gcc2018mainz | |
| --> RSC_CICAG Toxicity Informatics using NLP and image analysis #gcc2018mainz | |
| RSC_CICAG Human OX2 orexin receptor bound to insomnia drug suvorexant - shows face to face conformation. #gcc2018mainz | |
| --> RSC_CICAG Collaborating to improve the use of free-energy and other quantitative methods in drug discovery https://t.co/iWeoSLHfHC #gcc2018mainz | |
| --> RSC_CICAG Strong signals: no context, no parameter sensitivity, large effect and statistically significant, obvous to novices. #gcc2018mainz | |
| --> RSC_CICAG Atropisomerism and phototoxicity can be a big problem. Lots of QM being done at Bertex #gcc2018mainz | |
| --> RSC_CICAG Toxicity Informatics using NLP and image analysis #gcc2018mainz | |
| WendyAnneWarr #gcc2018mainz McGaughey cites muchmore 2018 @JCIM_ACS paper on similarity | |
| RSC_CICAG Suvorexant crystal structures are not F2F. Conformation is extended, contrary to evidence from macrocycle #gcc2018mainz | |
| --> RSC_CICAG Human OX2 orexin receptor bound to insomnia drug suvorexant - shows face to face conformation. #gcc2018mainz | |
| --> RSC_CICAG Collaborating to improve the use of free-energy and other quantitative methods in drug discovery https://t.co/iWeoSLHfHC #gcc2018mainz | |
| --> RSC_CICAG Strong signals: no context, no parameter sensitivity, large effect and statistically significant, obvous to novices. #gcc2018mainz | |
| --> RSC_CICAG Atropisomerism and phototoxicity can be a big problem. Lots of QM being done at Bertex #gcc2018mainz | |
| --> RSC_CICAG Toxicity Informatics using NLP and image analysis #gcc2018mainz | |
| WendyAnneWarr #gcc2018mainz McGaughey. Suvorexant crystal structures are not face to face. Surprise! | |
| WendyAnneWarr #gcc2018mainz McGaughey. Does a quality model have to be correct? Not necessarily. | |
| RSC_CICAG Application of Belief Theory to Similarity Data Fusion for Use in Analog Searching and Lead Hopping https://t.co/Tzjk1lbYdb #gcc2018mainz | |
| --> RSC_CICAG Suvorexant crystal structures are not F2F. Conformation is extended, contrary to evidence from macrocycle #gcc2018mainz | |
| --> RSC_CICAG Human OX2 orexin receptor bound to insomnia drug suvorexant - shows face to face conformation. #gcc2018mainz | |
| --> RSC_CICAG Collaborating to improve the use of free-energy and other quantitative methods in drug discovery https://t.co/iWeoSLHfHC #gcc2018mainz | |
| --> RSC_CICAG Strong signals: no context, no parameter sensitivity, large effect and statistically significant, obvous to novices. #gcc2018mainz | |
| --> RSC_CICAG Atropisomerism and phototoxicity can be a big problem. Lots of QM being done at Bertex #gcc2018mainz | |
| --> RSC_CICAG Toxicity Informatics using NLP and image analysis #gcc2018mainz | |
| RSC_CICAG ECFP4 does not discriminate actives and inactive but ROCS can #gcc2018mainz | |
| --> RSC_CICAG Application of Belief Theory to Similarity Data Fusion for Use in Analog Searching and Lead Hopping https://t.co/Tzjk1lbYdb #gcc2018mainz | |
| --> RSC_CICAG Suvorexant crystal structures are not F2F. Conformation is extended, contrary to evidence from macrocycle #gcc2018mainz | |
| --> RSC_CICAG Human OX2 orexin receptor bound to insomnia drug suvorexant - shows face to face conformation. #gcc2018mainz | |
| --> RSC_CICAG Collaborating to improve the use of free-energy and other quantitative methods in drug discovery https://t.co/iWeoSLHfHC #gcc2018mainz | |
| --> RSC_CICAG Strong signals: no context, no parameter sensitivity, large effect and statistically significant, obvous to novices. #gcc2018mainz | |
| --> RSC_CICAG Atropisomerism and phototoxicity can be a big problem. Lots of QM being done at Bertex #gcc2018mainz | |
| --> RSC_CICAG Toxicity Informatics using NLP and image analysis #gcc2018mainz | |
| WendyAnneWarr #gcc2018mainz McGaughey cites her 2014 JCAMD paper | |
| RSC_CICAG NMR and small molecule crystallography showed agreement. https://t.co/7b5YVOnyCG #gcc2018mainz | |
| --> RSC_CICAG ECFP4 does not discriminate actives and inactive but ROCS can #gcc2018mainz | |
| --> RSC_CICAG Application of Belief Theory to Similarity Data Fusion for Use in Analog Searching and Lead Hopping https://t.co/Tzjk1lbYdb #gcc2018mainz | |
| --> RSC_CICAG Suvorexant crystal structures are not F2F. Conformation is extended, contrary to evidence from macrocycle #gcc2018mainz | |
| --> RSC_CICAG Human OX2 orexin receptor bound to insomnia drug suvorexant - shows face to face conformation. #gcc2018mainz | |
| --> RSC_CICAG Collaborating to improve the use of free-energy and other quantitative methods in drug discovery https://t.co/iWeoSLHfHC #gcc2018mainz | |
| --> RSC_CICAG Strong signals: no context, no parameter sensitivity, large effect and statistically significant, obvous to novices. #gcc2018mainz | |
| --> RSC_CICAG Atropisomerism and phototoxicity can be a big problem. Lots of QM being done at Bertex #gcc2018mainz | |
| --> RSC_CICAG Toxicity Informatics using NLP and image analysis #gcc2018mainz | |
| WendyAnneWarr #gcc2018mainz McGaughey. Comp chemist should give the computational model to the chemist and then let him/her try to prove it wrong | |
| RSC_CICAG What is the bioactive conformation? Face to face intermolecular pi-pi stacking probably not right. Energy minimised structure likely not relevant conformation #gcc2018mainz | |
| --> RSC_CICAG NMR and small molecule crystallography showed agreement. https://t.co/7b5YVOnyCG #gcc2018mainz | |
| --> RSC_CICAG ECFP4 does not discriminate actives and inactive but ROCS can #gcc2018mainz | |
| --> RSC_CICAG Application of Belief Theory to Similarity Data Fusion for Use in Analog Searching and Lead Hopping https://t.co/Tzjk1lbYdb #gcc2018mainz | |
| --> RSC_CICAG Suvorexant crystal structures are not F2F. Conformation is extended, contrary to evidence from macrocycle #gcc2018mainz | |
| --> RSC_CICAG Human OX2 orexin receptor bound to insomnia drug suvorexant - shows face to face conformation. #gcc2018mainz | |
| --> RSC_CICAG Collaborating to improve the use of free-energy and other quantitative methods in drug discovery https://t.co/iWeoSLHfHC #gcc2018mainz | |
| --> RSC_CICAG Strong signals: no context, no parameter sensitivity, large effect and statistically significant, obvous to novices. #gcc2018mainz | |
| --> RSC_CICAG Atropisomerism and phototoxicity can be a big problem. Lots of QM being done at Bertex #gcc2018mainz | |
| --> RSC_CICAG Toxicity Informatics using NLP and image analysis #gcc2018mainz | |
| WendyAnneWarr #gcc2018mainz McGaughey is talking about old work done at Merck because it makes a good story | |
| --> pwk2013 @WendyAnneWarr Jackanory? | |
| RSC_CICAG When Quality Beats Quantity: Decision Theory, Drug Discovery, and the Reproducibility Crisis by Jack W. Scannell, Jim Bosley https://t.co/KKr1lPC8P1 #gcc2018mainz | |
| --> pwk2013 @RSC_CICAG It was said of the T-34 that quantity has a quality all of its own (although the T-34 was an excellent tank) | |
| --> RSC_CICAG What is the bioactive conformation? Face to face intermolecular pi-pi stacking probably not right. Energy minimised structure likely not relevant conformation #gcc2018mainz | |
| --> RSC_CICAG NMR and small molecule crystallography showed agreement. https://t.co/7b5YVOnyCG #gcc2018mainz | |
| --> RSC_CICAG ECFP4 does not discriminate actives and inactive but ROCS can #gcc2018mainz | |
| --> RSC_CICAG Application of Belief Theory to Similarity Data Fusion for Use in Analog Searching and Lead Hopping https://t.co/Tzjk1lbYdb #gcc2018mainz | |
| --> RSC_CICAG Suvorexant crystal structures are not F2F. Conformation is extended, contrary to evidence from macrocycle #gcc2018mainz | |
| --> RSC_CICAG Human OX2 orexin receptor bound to insomnia drug suvorexant - shows face to face conformation. #gcc2018mainz | |
| --> RSC_CICAG Collaborating to improve the use of free-energy and other quantitative methods in drug discovery https://t.co/iWeoSLHfHC #gcc2018mainz | |
| --> RSC_CICAG Strong signals: no context, no parameter sensitivity, large effect and statistically significant, obvous to novices. #gcc2018mainz | |
| --> RSC_CICAG Atropisomerism and phototoxicity can be a big problem. Lots of QM being done at Bertex #gcc2018mainz | |
| --> RSC_CICAG Toxicity Informatics using NLP and image analysis #gcc2018mainz | |
| RSC_CICAG GPCRdb is a great resource: https://t.co/kZVHtlnmOG #gcc2018mainz | |
| --> RSC_CICAG When Quality Beats Quantity: Decision Theory, Drug Discovery, and the Reproducibility Crisis by Jack W. Scannell, Jim Bosley https://t.co/KKr1lPC8P1 #gcc2018mainz | |
| --> pwk2013 @RSC_CICAG It was said of the T-34 that quantity has a quality all of its own (although the T-34 was an excellent tank) | |
| --> RSC_CICAG What is the bioactive conformation? Face to face intermolecular pi-pi stacking probably not right. Energy minimised structure likely not relevant conformation #gcc2018mainz | |
| --> RSC_CICAG NMR and small molecule crystallography showed agreement. https://t.co/7b5YVOnyCG #gcc2018mainz | |
| --> RSC_CICAG ECFP4 does not discriminate actives and inactive but ROCS can #gcc2018mainz | |
| --> RSC_CICAG Application of Belief Theory to Similarity Data Fusion for Use in Analog Searching and Lead Hopping https://t.co/Tzjk1lbYdb #gcc2018mainz | |
| --> RSC_CICAG Suvorexant crystal structures are not F2F. Conformation is extended, contrary to evidence from macrocycle #gcc2018mainz | |
| --> RSC_CICAG Human OX2 orexin receptor bound to insomnia drug suvorexant - shows face to face conformation. #gcc2018mainz | |
| --> RSC_CICAG Collaborating to improve the use of free-energy and other quantitative methods in drug discovery https://t.co/iWeoSLHfHC #gcc2018mainz | |
| --> RSC_CICAG Strong signals: no context, no parameter sensitivity, large effect and statistically significant, obvous to novices. #gcc2018mainz | |
| --> RSC_CICAG Atropisomerism and phototoxicity can be a big problem. Lots of QM being done at Bertex #gcc2018mainz | |
| --> RSC_CICAG Toxicity Informatics using NLP and image analysis #gcc2018mainz | |
| RSC_CICAG No GPCR structures. No homologous modelling and docking. #gcc2018mainz | |
| --> RSC_CICAG GPCRdb is a great resource: https://t.co/kZVHtlnmOG #gcc2018mainz | |
| --> RSC_CICAG When Quality Beats Quantity: Decision Theory, Drug Discovery, and the Reproducibility Crisis by Jack W. Scannell, Jim Bosley https://t.co/KKr1lPC8P1 #gcc2018mainz | |
| --> pwk2013 @RSC_CICAG It was said of the T-34 that quantity has a quality all of its own (although the T-34 was an excellent tank) | |
| --> RSC_CICAG What is the bioactive conformation? Face to face intermolecular pi-pi stacking probably not right. Energy minimised structure likely not relevant conformation #gcc2018mainz | |
| --> RSC_CICAG NMR and small molecule crystallography showed agreement. https://t.co/7b5YVOnyCG #gcc2018mainz | |
| --> RSC_CICAG ECFP4 does not discriminate actives and inactive but ROCS can #gcc2018mainz | |
| --> RSC_CICAG Application of Belief Theory to Similarity Data Fusion for Use in Analog Searching and Lead Hopping https://t.co/Tzjk1lbYdb #gcc2018mainz | |
| --> RSC_CICAG Suvorexant crystal structures are not F2F. Conformation is extended, contrary to evidence from macrocycle #gcc2018mainz | |
| --> RSC_CICAG Human OX2 orexin receptor bound to insomnia drug suvorexant - shows face to face conformation. #gcc2018mainz | |
| --> RSC_CICAG Collaborating to improve the use of free-energy and other quantitative methods in drug discovery https://t.co/iWeoSLHfHC #gcc2018mainz | |
| --> RSC_CICAG Strong signals: no context, no parameter sensitivity, large effect and statistically significant, obvous to novices. #gcc2018mainz | |
| --> RSC_CICAG Atropisomerism and phototoxicity can be a big problem. Lots of QM being done at Bertex #gcc2018mainz | |
| --> RSC_CICAG Toxicity Informatics using NLP and image analysis #gcc2018mainz | |
| RSC_CICAG Focus on orexin receptors for sleep disorders. #gcc2018mainz | |
| --> RSC_CICAG No GPCR structures. No homologous modelling and docking. #gcc2018mainz | |
| --> RSC_CICAG GPCRdb is a great resource: https://t.co/kZVHtlnmOG #gcc2018mainz | |
| --> RSC_CICAG When Quality Beats Quantity: Decision Theory, Drug Discovery, and the Reproducibility Crisis by Jack W. Scannell, Jim Bosley https://t.co/KKr1lPC8P1 #gcc2018mainz | |
| --> pwk2013 @RSC_CICAG It was said of the T-34 that quantity has a quality all of its own (although the T-34 was an excellent tank) | |
| --> RSC_CICAG What is the bioactive conformation? Face to face intermolecular pi-pi stacking probably not right. Energy minimised structure likely not relevant conformation #gcc2018mainz | |
| --> RSC_CICAG NMR and small molecule crystallography showed agreement. https://t.co/7b5YVOnyCG #gcc2018mainz | |
| --> RSC_CICAG ECFP4 does not discriminate actives and inactive but ROCS can #gcc2018mainz | |
| --> RSC_CICAG Application of Belief Theory to Similarity Data Fusion for Use in Analog Searching and Lead Hopping https://t.co/Tzjk1lbYdb #gcc2018mainz | |
| --> RSC_CICAG Suvorexant crystal structures are not F2F. Conformation is extended, contrary to evidence from macrocycle #gcc2018mainz | |
| --> RSC_CICAG Human OX2 orexin receptor bound to insomnia drug suvorexant - shows face to face conformation. #gcc2018mainz | |
| --> RSC_CICAG Collaborating to improve the use of free-energy and other quantitative methods in drug discovery https://t.co/iWeoSLHfHC #gcc2018mainz | |
| --> RSC_CICAG Strong signals: no context, no parameter sensitivity, large effect and statistically significant, obvous to novices. #gcc2018mainz | |
| --> RSC_CICAG Atropisomerism and phototoxicity can be a big problem. Lots of QM being done at Bertex #gcc2018mainz | |
| --> RSC_CICAG Toxicity Informatics using NLP and image analysis #gcc2018mainz | |
| RSC_CICAG For being a computational chemist in drug discovery: “you’ve got to be fearless” #gcc2018mainz https://t.co/E8nzN1J8Xb | |
| --> RSC_CICAG Focus on orexin receptors for sleep disorders. #gcc2018mainz | |
| --> RSC_CICAG No GPCR structures. No homologous modelling and docking. #gcc2018mainz | |
| --> RSC_CICAG GPCRdb is a great resource: https://t.co/kZVHtlnmOG #gcc2018mainz | |
| --> RSC_CICAG When Quality Beats Quantity: Decision Theory, Drug Discovery, and the Reproducibility Crisis by Jack W. Scannell, Jim Bosley https://t.co/KKr1lPC8P1 #gcc2018mainz | |
| --> pwk2013 @RSC_CICAG It was said of the T-34 that quantity has a quality all of its own (although the T-34 was an excellent tank) | |
| --> RSC_CICAG What is the bioactive conformation? Face to face intermolecular pi-pi stacking probably not right. Energy minimised structure likely not relevant conformation #gcc2018mainz | |
| --> RSC_CICAG NMR and small molecule crystallography showed agreement. https://t.co/7b5YVOnyCG #gcc2018mainz | |
| --> RSC_CICAG ECFP4 does not discriminate actives and inactive but ROCS can #gcc2018mainz | |
| --> RSC_CICAG Application of Belief Theory to Similarity Data Fusion for Use in Analog Searching and Lead Hopping https://t.co/Tzjk1lbYdb #gcc2018mainz | |
| --> RSC_CICAG Suvorexant crystal structures are not F2F. Conformation is extended, contrary to evidence from macrocycle #gcc2018mainz | |
| --> RSC_CICAG Human OX2 orexin receptor bound to insomnia drug suvorexant - shows face to face conformation. #gcc2018mainz | |
| --> RSC_CICAG Collaborating to improve the use of free-energy and other quantitative methods in drug discovery https://t.co/iWeoSLHfHC #gcc2018mainz | |
| --> RSC_CICAG Strong signals: no context, no parameter sensitivity, large effect and statistically significant, obvous to novices. #gcc2018mainz | |
| --> RSC_CICAG Atropisomerism and phototoxicity can be a big problem. Lots of QM being done at Bertex #gcc2018mainz | |
| --> RSC_CICAG Toxicity Informatics using NLP and image analysis #gcc2018mainz | |
| RSC_CICAG Focus on diseases with human genetic validation: kalydeco #gcc2018mainz | |
| --> RSC_CICAG For being a computational chemist in drug discovery: “you’ve got to be fearless” #gcc2018mainz https://t.co/E8nzN1J8Xb | |
| --> RSC_CICAG Focus on orexin receptors for sleep disorders. #gcc2018mainz | |
| --> RSC_CICAG No GPCR structures. No homologous modelling and docking. #gcc2018mainz | |
| --> RSC_CICAG GPCRdb is a great resource: https://t.co/kZVHtlnmOG #gcc2018mainz | |
| --> RSC_CICAG When Quality Beats Quantity: Decision Theory, Drug Discovery, and the Reproducibility Crisis by Jack W. Scannell, Jim Bosley https://t.co/KKr1lPC8P1 #gcc2018mainz | |
| --> pwk2013 @RSC_CICAG It was said of the T-34 that quantity has a quality all of its own (although the T-34 was an excellent tank) | |
| --> RSC_CICAG What is the bioactive conformation? Face to face intermolecular pi-pi stacking probably not right. Energy minimised structure likely not relevant conformation #gcc2018mainz | |
| --> RSC_CICAG NMR and small molecule crystallography showed agreement. https://t.co/7b5YVOnyCG #gcc2018mainz | |
| --> RSC_CICAG ECFP4 does not discriminate actives and inactive but ROCS can #gcc2018mainz | |
| --> RSC_CICAG Application of Belief Theory to Similarity Data Fusion for Use in Analog Searching and Lead Hopping https://t.co/Tzjk1lbYdb #gcc2018mainz | |
| --> RSC_CICAG Suvorexant crystal structures are not F2F. Conformation is extended, contrary to evidence from macrocycle #gcc2018mainz | |
| --> RSC_CICAG Human OX2 orexin receptor bound to insomnia drug suvorexant - shows face to face conformation. #gcc2018mainz | |
| --> RSC_CICAG Collaborating to improve the use of free-energy and other quantitative methods in drug discovery https://t.co/iWeoSLHfHC #gcc2018mainz | |
| --> RSC_CICAG Strong signals: no context, no parameter sensitivity, large effect and statistically significant, obvous to novices. #gcc2018mainz | |
| --> RSC_CICAG Atropisomerism and phototoxicity can be a big problem. Lots of QM being done at Bertex #gcc2018mainz | |
| --> RSC_CICAG Toxicity Informatics using NLP and image analysis #gcc2018mainz | |
| RSC_CICAG Vertex founded in 1989. Public since 1991. Research and development sites in Boston, San Diego, Oxford, London. #gcc2018mainz | |
| --> RSC_CICAG Focus on diseases with human genetic validation: kalydeco #gcc2018mainz | |
| --> RSC_CICAG For being a computational chemist in drug discovery: “you’ve got to be fearless” #gcc2018mainz https://t.co/E8nzN1J8Xb | |
| --> RSC_CICAG Focus on orexin receptors for sleep disorders. #gcc2018mainz | |
| --> RSC_CICAG No GPCR structures. No homologous modelling and docking. #gcc2018mainz | |
| --> RSC_CICAG GPCRdb is a great resource: https://t.co/kZVHtlnmOG #gcc2018mainz | |
| --> RSC_CICAG When Quality Beats Quantity: Decision Theory, Drug Discovery, and the Reproducibility Crisis by Jack W. Scannell, Jim Bosley https://t.co/KKr1lPC8P1 #gcc2018mainz | |
| --> pwk2013 @RSC_CICAG It was said of the T-34 that quantity has a quality all of its own (although the T-34 was an excellent tank) | |
| --> RSC_CICAG What is the bioactive conformation? Face to face intermolecular pi-pi stacking probably not right. Energy minimised structure likely not relevant conformation #gcc2018mainz | |
| --> RSC_CICAG NMR and small molecule crystallography showed agreement. https://t.co/7b5YVOnyCG #gcc2018mainz | |
| --> RSC_CICAG ECFP4 does not discriminate actives and inactive but ROCS can #gcc2018mainz | |
| --> RSC_CICAG Application of Belief Theory to Similarity Data Fusion for Use in Analog Searching and Lead Hopping https://t.co/Tzjk1lbYdb #gcc2018mainz | |
| --> RSC_CICAG Suvorexant crystal structures are not F2F. Conformation is extended, contrary to evidence from macrocycle #gcc2018mainz | |
| --> RSC_CICAG Human OX2 orexin receptor bound to insomnia drug suvorexant - shows face to face conformation. #gcc2018mainz | |
| --> RSC_CICAG Collaborating to improve the use of free-energy and other quantitative methods in drug discovery https://t.co/iWeoSLHfHC #gcc2018mainz | |
| --> RSC_CICAG Strong signals: no context, no parameter sensitivity, large effect and statistically significant, obvous to novices. #gcc2018mainz | |
| --> RSC_CICAG Atropisomerism and phototoxicity can be a big problem. Lots of QM being done at Bertex #gcc2018mainz | |
| --> RSC_CICAG Toxicity Informatics using NLP and image analysis #gcc2018mainz | |
| BZdrazil @WendyAnneWarr is introducing Georgia McGaughey #gcc2018mainz https://t.co/Lbd5uziZX4 | |
| RSC_CICAG Georgia is Senior Director at Vertex running global computational chemistry #gcc2018mainz | |
| --> RSC_CICAG Vertex founded in 1989. Public since 1991. Research and development sites in Boston, San Diego, Oxford, London. #gcc2018mainz | |
| --> RSC_CICAG Focus on diseases with human genetic validation: kalydeco #gcc2018mainz | |
| --> RSC_CICAG For being a computational chemist in drug discovery: “you’ve got to be fearless” #gcc2018mainz https://t.co/E8nzN1J8Xb | |
| --> RSC_CICAG Focus on orexin receptors for sleep disorders. #gcc2018mainz | |
| --> RSC_CICAG No GPCR structures. No homologous modelling and docking. #gcc2018mainz | |
| --> RSC_CICAG GPCRdb is a great resource: https://t.co/kZVHtlnmOG #gcc2018mainz | |
| --> RSC_CICAG When Quality Beats Quantity: Decision Theory, Drug Discovery, and the Reproducibility Crisis by Jack W. Scannell, Jim Bosley https://t.co/KKr1lPC8P1 #gcc2018mainz | |
| --> pwk2013 @RSC_CICAG It was said of the T-34 that quantity has a quality all of its own (although the T-34 was an excellent tank) | |
| --> RSC_CICAG What is the bioactive conformation? Face to face intermolecular pi-pi stacking probably not right. Energy minimised structure likely not relevant conformation #gcc2018mainz | |
| --> RSC_CICAG NMR and small molecule crystallography showed agreement. https://t.co/7b5YVOnyCG #gcc2018mainz | |
| --> RSC_CICAG ECFP4 does not discriminate actives and inactive but ROCS can #gcc2018mainz | |
| --> RSC_CICAG Application of Belief Theory to Similarity Data Fusion for Use in Analog Searching and Lead Hopping https://t.co/Tzjk1lbYdb #gcc2018mainz | |
| --> RSC_CICAG Suvorexant crystal structures are not F2F. Conformation is extended, contrary to evidence from macrocycle #gcc2018mainz | |
| --> RSC_CICAG Human OX2 orexin receptor bound to insomnia drug suvorexant - shows face to face conformation. #gcc2018mainz | |
| --> RSC_CICAG Collaborating to improve the use of free-energy and other quantitative methods in drug discovery https://t.co/iWeoSLHfHC #gcc2018mainz | |
| --> RSC_CICAG Strong signals: no context, no parameter sensitivity, large effect and statistically significant, obvous to novices. #gcc2018mainz | |
| --> RSC_CICAG Atropisomerism and phototoxicity can be a big problem. Lots of QM being done at Bertex #gcc2018mainz | |
| --> RSC_CICAG Toxicity Informatics using NLP and image analysis #gcc2018mainz | |
| RSC_CICAG Change to programme: Georgia McGaughey is presenting on Computational Methods to Design the Safest Sleep Medicines #gcc2018mainz | |
| --> RSC_CICAG Georgia is Senior Director at Vertex running global computational chemistry #gcc2018mainz | |
| --> RSC_CICAG Vertex founded in 1989. Public since 1991. Research and development sites in Boston, San Diego, Oxford, London. #gcc2018mainz | |
| --> RSC_CICAG Focus on diseases with human genetic validation: kalydeco #gcc2018mainz | |
| --> RSC_CICAG For being a computational chemist in drug discovery: “you’ve got to be fearless” #gcc2018mainz https://t.co/E8nzN1J8Xb | |
| --> RSC_CICAG Focus on orexin receptors for sleep disorders. #gcc2018mainz | |
| --> RSC_CICAG No GPCR structures. No homologous modelling and docking. #gcc2018mainz | |
| --> RSC_CICAG GPCRdb is a great resource: https://t.co/kZVHtlnmOG #gcc2018mainz | |
| --> RSC_CICAG When Quality Beats Quantity: Decision Theory, Drug Discovery, and the Reproducibility Crisis by Jack W. Scannell, Jim Bosley https://t.co/KKr1lPC8P1 #gcc2018mainz | |
| --> pwk2013 @RSC_CICAG It was said of the T-34 that quantity has a quality all of its own (although the T-34 was an excellent tank) | |
| --> RSC_CICAG What is the bioactive conformation? Face to face intermolecular pi-pi stacking probably not right. Energy minimised structure likely not relevant conformation #gcc2018mainz | |
| --> RSC_CICAG NMR and small molecule crystallography showed agreement. https://t.co/7b5YVOnyCG #gcc2018mainz | |
| --> RSC_CICAG ECFP4 does not discriminate actives and inactive but ROCS can #gcc2018mainz | |
| --> RSC_CICAG Application of Belief Theory to Similarity Data Fusion for Use in Analog Searching and Lead Hopping https://t.co/Tzjk1lbYdb #gcc2018mainz | |
| --> RSC_CICAG Suvorexant crystal structures are not F2F. Conformation is extended, contrary to evidence from macrocycle #gcc2018mainz | |
| --> RSC_CICAG Human OX2 orexin receptor bound to insomnia drug suvorexant - shows face to face conformation. #gcc2018mainz | |
| --> RSC_CICAG Collaborating to improve the use of free-energy and other quantitative methods in drug discovery https://t.co/iWeoSLHfHC #gcc2018mainz | |
| --> RSC_CICAG Strong signals: no context, no parameter sensitivity, large effect and statistically significant, obvous to novices. #gcc2018mainz | |
| --> RSC_CICAG Atropisomerism and phototoxicity can be a big problem. Lots of QM being done at Bertex #gcc2018mainz | |
| --> RSC_CICAG Toxicity Informatics using NLP and image analysis #gcc2018mainz | |
| WendyAnneWarr #gcc2018mainz Deplanque in his talk on AI: Martec’s Law says that technology changes exponentially (fast) yet organizations change logarithmically (slow) | |
| RSC_CICAG 1.7 million robots in industry worldwide by 2020 #gcc2018mainz | |
| RSC_CICAG The three types of Artificial Intelligence #gcc2018mainz https://t.co/1VYJFBMRR2 | |
| --> RSC_CICAG 1.7 million robots in industry worldwide by 2020 #gcc2018mainz | |
| RSC_CICAG Moore’s Law of Mad Science #gcc2018mainz https://t.co/yaXMUaMxzi | |
| --> RSC_CICAG The three types of Artificial Intelligence #gcc2018mainz https://t.co/1VYJFBMRR2 | |
| --> RSC_CICAG 1.7 million robots in industry worldwide by 2020 #gcc2018mainz | |
| RSC_CICAG AI Research and Development Timeline #gcc2018mainz https://t.co/vTn88IpOHD | |
| --> RSC_CICAG Moore’s Law of Mad Science #gcc2018mainz https://t.co/yaXMUaMxzi | |
| --> RSC_CICAG The three types of Artificial Intelligence #gcc2018mainz https://t.co/1VYJFBMRR2 | |
| --> RSC_CICAG 1.7 million robots in industry worldwide by 2020 #gcc2018mainz | |
| --> olexandr @RSC_CICAG . AI winter is coming soon (judging from the flowchart;) | |
| RSC_CICAG Ten tech that will change the world: virtual reality, hologram, autonomous driving, block chain, nanotech, nuclear fusion, immune therapy, quantum computers, genome editing, Artificial Intelligence #gcc2018mainz | |
| --> RSC_CICAG AI Research and Development Timeline #gcc2018mainz https://t.co/vTn88IpOHD | |
| --> RSC_CICAG Moore’s Law of Mad Science #gcc2018mainz https://t.co/yaXMUaMxzi | |
| --> RSC_CICAG The three types of Artificial Intelligence #gcc2018mainz https://t.co/1VYJFBMRR2 | |
| --> RSC_CICAG 1.7 million robots in industry worldwide by 2020 #gcc2018mainz | |
| --> olexandr @RSC_CICAG . AI winter is coming soon (judging from the flowchart;) | |
| --> pwk2013 @RSC_CICAG They may change the world but will they change #DrugDiscovery? | |
| WendyAnneWarr #gcc2018mainz Rene Deplanque wins the Gmelin-Beilstein-Denkmünze https://t.co/kvk5q5iMmI | |
| BZdrazil AI: Friend or Foe? #gcc2018mainz https://t.co/l1i9IBkMRt | |
| --> pwk2013 @BZdrazil #MachineLearning marketed as #AI is unlikely to be friendly... | |
| RSC_CICAG Now René talking on The Future of Artificial Intelligence - Friend or Foe #gcc2018mainz https://t.co/WDYfWFeMC7 | |
| --> RSC_CICAG Ten tech that will change the world: virtual reality, hologram, autonomous driving, block chain, nanotech, nuclear fusion, immune therapy, quantum computers, genome editing, Artificial Intelligence #gcc2018mainz | |
| --> RSC_CICAG AI Research and Development Timeline #gcc2018mainz https://t.co/vTn88IpOHD | |
| --> RSC_CICAG Moore’s Law of Mad Science #gcc2018mainz https://t.co/yaXMUaMxzi | |
| --> RSC_CICAG The three types of Artificial Intelligence #gcc2018mainz https://t.co/1VYJFBMRR2 | |
| --> RSC_CICAG 1.7 million robots in industry worldwide by 2020 #gcc2018mainz | |
| --> olexandr @RSC_CICAG . AI winter is coming soon (judging from the flowchart;) | |
| --> pwk2013 @RSC_CICAG They may change the world but will they change #DrugDiscovery? | |
| --> MatToddChem @RSC_CICAG "colleague" | |
| WendyAnneWarr #gcc2018mainz Rene accepts the Denkmünze https://t.co/l04coLPiJY | |
| WendyAnneWarr #gcc2018mainz InfoChem made Chemisches Zentralblatt useful https://t.co/BtrckAtPyz | |
| RSC_CICAG ChemZent from @CASChemistry making historical data available through the Chemisches Zentralblatt #gcc2018mainz https://t.co/FFo9SuYgbA | |
| RSC_CICAG Highlighting challenges of OCR that still remain in abstracting old data #gcc2018mainz https://t.co/lohp4sodxR | |
| WendyAnneWarr #gcc2018mainz Rene Deplanque https://t.co/Uv9yeXvmE2 | |
| RSC_CICAG ChemInform - a weekly alert system that ‘thought like a medicinal chemist’ #gcc2018mainz https://t.co/fEk0z3UA8C | |
| WendyAnneWarr #gcc2018mainz Wolfgang Gerhartz https://t.co/OkLrkCmbuv | |
| RSC_CICAG The Gmelin and Beilstein Handbooks #gcc2018mainz https://t.co/sDaOkgq1J4 | |
| WendyAnneWarr #gcc2018mainz Rene Deplanque wins Gmelin-Beilstein-Denkmünze. Wolfgang Gerhartz pays tribute to Rene | |
| RSC_CICAG Your roving reporter is back and ready for the awarding of the Gmelin-Beilstein-Denkmüze prize to René Deplanque. The Laureate Lecture is on The Future of Artificial Intelligence. #gcc2018mainz https://t.co/GwYFXWlj3Z | |
| FOellien #gcc2018mainz Now we will come to the Gmelin-Beilstein award ceremonie https://t.co/O4lIr8XYzW | |
| egonwillighagen @WendyAnneWarr Denise is on Twitter as @SMaLLCaT4Sci #gcc2018mainz | |
| WendyAnneWarr #gcc2018mainz Slenter’s preliminary results suggest that by using ontologies, 65% more pathways can be mapped and 60% more identifiers can be mapped to pathways. | |
| WendyAnneWarr #gcc2018mainz MetaboLights. Slenter et al Nucleic Acids Research 2018 D661-D667 and Haug et al Nucleic Acids Research 2013 D781-D786 | |
| WendyAnneWarr #gcc2018mainz Denise Slenter, Maastricht University, research telegram on the applicability of chemical ontologies to increase the understanding of metabolomics data. | |
| --> egonwillighagen @WendyAnneWarr Denise is on Twitter as @SMaLLCaT4Sci #gcc2018mainz | |
| GJPvWesten part of @etransafe , #gcc2018mainz https://t.co/e6Tt7L1j3o | |
| WendyAnneWarr #gcc2018mainz Hemmerich is in Ecker’s group | |
| WendyAnneWarr #gcc2018mainz Hemmerich developing COVER: conformational over sampling | |
| BZdrazil Jennifer Hemmerich talking about Deep learning for Tox Predictions #gcc2018mainz https://t.co/V2kgGBcqRG | |
| WendyAnneWarr #gcc2018mainz Jennifer Hemmerich upsampling of molecules to create datasets large enough for deep learning in toxicity prediction. | |
| BZdrazil Zoe Cournia talking about FEP at #gcc2018mainz https://t.co/dWITmhAYxf | |
| okoepler I'm a little sad that I can't be there this year. For 2019 I will keep the date free. #gcc2018mainz | |
| WendyAnneWarr #gcc2018mainz PyRod can be used for screening campaigns for which there is little or no ligand information. | |
| WendyAnneWarr #gcc2018mainz PyRod adds a new perspective to structure-based screening by providing easy to interpret dynamic molecular interaction fields and purely protein-based pharmacophores. No info about co-crystallisation ligands needed. | |
| MarkSpectroBio At the German Conference on #Chemoinformatics - Find out how our #KnowItAll #stereochemistry interpretation toolkit can accurately interpret stereochemical information #BioRad booth E-6. Nov 11-13. Learn More: https://t.co/SzK6xmuyZi #Chemistry #Cheminformatics #gcc2018mainz https://t.co/h99fwBzRDO | |
| WendyAnneWarr #gcc2018mainz David Schaller in Wolber group at Freie Univ Berlin. PyRod: tracing water molecules in molecular dynamics simulations. | |
| WendyAnneWarr #gcc2018mainz Ganotra ACS Med chem lett 2018 recent publication | |
| WendyAnneWarr #gcc2018mainz Telegram. Gaurav Ganotra of Heidelberg on application of comparative binding energy (COMBINE) analysis to prediction of drug-target binding kinetics. Work recently published | |
| jchodera Andrea Volkamer (Charité) spoke earlier today about inferring pharmacophores from apo binding sites, but briefly mentioned this awesome open source CADD tools tutorial Dominique Sydow in her lab has produced! #gcc2018mainz | |
| https://t.co/6eW3umJKbS https://t.co/W8fNw4gqhr | |
| CzodrowskiPaul Fully engaged young scientists at Research Telegrams II at #gcc2018mainz | |
| WendyAnneWarr #gcc2018mainz Yannic Alber. Free energy derivatives based on integral equation theory: application to complex formation thermodynamics | |
| WendyAnneWarr #gcc2018mainz Next we have 5 more research telegram short talks. First Yannic Albert of Kast group at TU Dortmund. | |
| WendyAnneWarr #gcc2018mainz Cournia. for all 20 mols the correct absolute configuration was assigned. | |
| CzodrowskiPaul Sereina Riniker's basic idea, pt2: Pearson coefficient as quantitative measure for the alignment quality #gcc2018mainz | |
| WendyAnneWarr #gcc2018mainz Cournia presents laropiprant and simvastatin examples | |
| WendyAnneWarr #gcc2018mainz Riniker has submitted MS to @JCIM_ACS about VSA | |
| CzodrowskiPaul Sereina Riniker's basic idea: treat spectrum as a sequence of peaks -> global alignment of sequences #gcc2018mainz | |
| CzodrowskiPaul Sereina Riniker uses vibrational cicular dichroism for the exploration of absolute stereochemistry #gcc2018mainz | |
| WendyAnneWarr #gcc2018mainz Riniker. For flexible molecules challenging to estimate the correct conformational ensemble in solution. Sherer et al J Med Chem 2014 57 477. So Riniker developed and evaluated a VCD sequence alignment (VSA) alg to match theoretical and experimental VCD spectra | |
| WendyAnneWarr #gcc2018mainz Riniker. Interpretation of VCD spectrum relies on ab initio QM calcs. These are straightforward for rigid mols. | |
| zoecournia Thanks for the tweet summarizing some of our FEP papers #drugdesign #leadoptimization #gcc2018mainz https://t.co/6UU2sMaWF5 | |
| WendyAnneWarr #gcc2018mainz VCD used to assign absolute configuration as an alternative to X-ray crystallography | |
| jchodera Sereina Riniker (ETH Zurich) is up next talking about predicting vibrational spectroscopy! #gcc2018mainz https://t.co/jUf7zaFzLB | |
| WendyAnneWarr #gcc2018mainz Now a talk by Sereina Riniker of ETH Zurich. Robust assignment of the absolute configuration of flexible molecules using vibrational circular dichroism (VCD) | |
| CzodrowskiPaul @zoecournia announces @JCIM_ACS special edition on "Women in Computational Chemistry" #gcc2018mainz #CompChem | |
| WendyAnneWarr #gcc2018mainz Cournia is soliciting submissions for a women in comp chemistry special issue of @JCIM_ACS | |
| CzodrowskiPaul @zoecournia automates FEP/NAMD setup https://t.co/5da6MEQufW #gcc2018mainz | |
| WendyAnneWarr #gcc2018mainz Cournia has built automated workflow for FEP set-up | |
| WendyAnneWarr #gcc2018mainz Cournia et al @JCIM_ACS 2017 57 2911. Gkeka et el j chem theory comput 2013 9 (2)1272 ; ioaniddis et al @JCIM_ACS 2016 56 862; athanasiou et al JCAMD 2018 32 21-44 | |
| CzodrowskiPaul @zoecournia conclusion for D3R: FEP+ is predictive given a good initial structure #gcc2018mainz | |
| CzodrowskiPaul @zoecournia rocks the stage at #gcc2018mainz by showing impressive FEP+ results | |
| WendyAnneWarr #gcc2018mainz Cournia took D3R grand challenge 2. She lists issues for consideration beforeFEP; setting up the calculations. | |
| WendyAnneWarr #gcc2018mainz Cournia. Amantadine change to rimantadine is very small but 20-fold improvement in affinity. Significance of solvation. In 2015 FEP+ appeared. | |
| WendyAnneWarr #gcc2018mainz Cournia screening ZINC. 2009 work? in 2012 chemmedchem she showed superiority of MC/FEP. including protein flexibility important in some cases. And sufficient sampling is needed | |
| WendyAnneWarr #gcc2018mainz Cournia gives lots of @JorgensenWL citations | |
| WendyAnneWarr #gcc2018mainz Cournia explains FEP. | |
| WendyAnneWarr #gcc2018mainz Cournia. potency correlates with binding affinity . Stages are Sampling scoring and prediction | |
| WendyAnneWarr #gcc2018mainz Cournia. Lead optimisation is most expensive preclinical phase in drug discovery | |
| jchodera Next up at #gcc2018mainz is @zoecournia talking about using free energy calculations in drug design! https://t.co/LzER5vaxij | |
| WendyAnneWarr #gcc2018mainz first speaker this afternoon is Zoe Cournia (keynote) on using free energy perturbation calculations to predict relative binding affinities in drug design | |
| RSC_CICAG Taking a photo of our photo being taken #gcc2018mainz https://t.co/n0YlQPla79 | |
| RSC_CICAG .impending best selling biological patent cliff in next few years #gcc2018mainz | |
| WendyAnneWarr #gcc2018mainz tosstorff discovered two stabilising mols and used Markov models | |
| RSC_CICAG .two stabilising compounds were discovered #gcc2018mainz | |
| --> RSC_CICAG .impending best selling biological patent cliff in next few years #gcc2018mainz | |
| RSC_CICAG .Markov state models used to determine residence time as 81 us #gcc2018mainz | |
| --> RSC_CICAG .two stabilising compounds were discovered #gcc2018mainz | |
| --> RSC_CICAG .impending best selling biological patent cliff in next few years #gcc2018mainz | |
| RSC_CICAG .virtual screen workflow through property filtering, docking going from ~712,000,000 down to purchasing five compounds #gcc2018mainz | |
| --> RSC_CICAG .Markov state models used to determine residence time as 81 us #gcc2018mainz | |
| --> RSC_CICAG .two stabilising compounds were discovered #gcc2018mainz | |
| --> RSC_CICAG .impending best selling biological patent cliff in next few years #gcc2018mainz | |
| RSC_CICAG .formulation for safety and efficacy through for chemical, colloidal and conformational stability #gcc2018mainz | |
| PlasmaPhysicsEU RT @WendyAnneWarr #gcc2018mainz Huisman’s generated products are purified,identified, and evaluated by surface plasmon resonance (SPR). Info obtained from the biological evaluation is fed back into the cycle to guide next round of synthesis https://t.co/uMSTXZ3j0U | |
| WendyAnneWarr #gcc2018mainz Andreas Tosstorff giving next telegram is also in Peters’ team in Denmark. A structure-based approach to improve the stability of therapeutic proteins. | |
| RSC_CICAG Last research telegram of this session is on A Structure-Based Approach to Improve the Stability of Therapeutic Proteins | |
| A. Tosstorff #gcc2018mainz | |
| --> RSC_CICAG .formulation for safety and efficacy through for chemical, colloidal and conformational stability #gcc2018mainz | |
| --> RSC_CICAG .virtual screen workflow through property filtering, docking going from ~712,000,000 down to purchasing five compounds #gcc2018mainz | |
| --> RSC_CICAG .Markov state models used to determine residence time as 81 us #gcc2018mainz | |
| --> RSC_CICAG .two stabilising compounds were discovered #gcc2018mainz | |
| --> RSC_CICAG .impending best selling biological patent cliff in next few years #gcc2018mainz | |
| macinchem #gcc2018mainz sounds interesting, any references? https://t.co/PE6fvIsNos | |
| --> RSC_CICAG @macinchem Nothing cited. | |
| RSC_CICAG .simulations used to predict Protein-Excipient interaction hotspots validated by NMR. #gcc2018mainz | |
| WendyAnneWarr #gcc2018mainz Indrakumar uses MM-PBSA And LIE methods. See Homeyer et al J Comput Chem 2013 34 965. | |
| SMaLLCaT4Sci Why are all the researchers/chemist comic like pictures in the presentations men #gcc2018mainz ? Would be nice when people think of researchers/chemist, they think of something like this: (because there are woman in science!). https://t.co/oK8im219zR | |
| WendyAnneWarr #gcc2018mainz Indrakumar on synergistic applications of in silico modelling, micro scale thermophoresis, and NMR for characterising protein-excipient interaction interaction hotspots. | |
| RSC_CICAG @CzodrowskiPaul @AkiraAiren @WendyAnneWarr I think I need to write a twitterbot! #fakenews #gcc2018mainz | |
| RSC_CICAG Next is Synergistic Applications of In-Silico Modelling, Microscale Thermophoresis, and NMR for Characterizing Protein-Excipient Interaction Hotspots from S. Indrakumar at the DTU in Copenhagen #gcc2018mainz | |
| --> RSC_CICAG .simulations used to predict Protein-Excipient interaction hotspots validated by NMR. #gcc2018mainz | |
| WendyAnneWarr #gcc2018mainz Next telegram is from Sowmya Indrakumar TU Denmark, and collaborators at Novozymes and in Manchester UK. | |
| AkiraAiren Current standings for #gcc2018mainz as compiled by Tweetbinder. https://t.co/fYGXk7Zjwj | |
| --> CzodrowskiPaul @AkiraAiren Wow, @WendyAnneWarr is just a blast! | |
| --> RSC_CICAG @CzodrowskiPaul @AkiraAiren @WendyAnneWarr I think I need to write a twitterbot! #fakenews #gcc2018mainz | |
| --> MatthieuMontes @AkiraAiren Looks like we have a winner by far | |
| --> BZdrazil @AkiraAiren @GJPvWesten But @egonwillighagen and @pwk2013 are not even here. That‘s unfair ;) | |
| --> AkiraAiren @BZdrazil @GJPvWesten @egonwillighagen @pwk2013 That just means they are even more active than some members of the community that are present ;) | |
| --> egonwillighagen @AkiraAiren @BZdrazil @GJPvWesten @pwk2013 indeed. It's like I walk while others are standing still | |
| --> pwk2013 @BZdrazil @AkiraAiren @GJPvWesten @egonwillighagen Thanks. I'm having an Ikea day and I would much prefer to be at #gcc2018mainz | |
| RSC_CICAG .successfully designed and synthesised selective inhibitors of CA II over CA IX #gcc2018mainz | |
| WendyAnneWarr #gcc2018mainz Huisman’s generated products are purified,identified, and evaluated by surface plasmon resonance (SPR). Info obtained from the biological evaluation is fed back into the cycle to guide next round of synthesis | |
| RSC_CICAG .great videos showing the automated lab #gcc2018mainz | |
| --> WendyAnneWarr @RSC_CICAG good to have you back on board | |
| --> RSC_CICAG @WendyAnneWarr Thanks. Still quite sore today. | |
| --> RSC_CICAG .successfully designed and synthesised selective inhibitors of CA II over CA IX #gcc2018mainz | |
| WendyAnneWarr #gcc2018mainz third telegram from Berend Huisman in Schneider group. Variable automated synthesis approach for the rapid generation of a screening library. Using micro-flow chemistry. | |
| RSC_CICAG .de novo design or in silico combichem coupled with ease of snythesis and costs of goods #gcc2018mainz | |
| --> RSC_CICAG .great videos showing the automated lab #gcc2018mainz | |
| --> WendyAnneWarr @RSC_CICAG good to have you back on board | |
| --> RSC_CICAG @WendyAnneWarr Thanks. Still quite sore today. | |
| --> RSC_CICAG .successfully designed and synthesised selective inhibitors of CA II over CA IX #gcc2018mainz | |
| RSC_CICAG Third telegram is on Variable Automated Synthesis Approach for the Rapid Generation of a Screening Library by | |
| B. J. H. Huisman from Gisbert Schneider’s lab #gcc2018mainz | |
| --> RSC_CICAG .de novo design or in silico combichem coupled with ease of snythesis and costs of goods #gcc2018mainz | |
| --> RSC_CICAG .great videos showing the automated lab #gcc2018mainz | |
| --> WendyAnneWarr @RSC_CICAG good to have you back on board | |
| --> RSC_CICAG @WendyAnneWarr Thanks. Still quite sore today. | |
| --> RSC_CICAG .successfully designed and synthesised selective inhibitors of CA II over CA IX #gcc2018mainz | |
| --> MatToddChem @RSC_CICAG "telegram"? You mean presenting remotely? | |
| --> RSC_CICAG @MatToddChem Short presentations in person. | |
| --> MatToddChem @RSC_CICAG OK, but you've actually come up with an excellent word for a short presentation to a conference via Skype or equivalent | |
| --> RSC_CICAG @MatToddChem Good point. | |
| RSC_CICAG .HTS data Explorer seems to work sometimes and not so good at other times. #gcc2018mainz | |
| WendyAnneWarr #gcc2018mainz let’s spell him correctly: Rainer Fährrolfes | |
| RSC_CICAG .interactive clustering with ability to move molecules and clusters around based on intuition. #gcc2018mainz | |
| --> RSC_CICAG .HTS data Explorer seems to work sometimes and not so good at other times. #gcc2018mainz | |
| RSC_CICAG .highlighting subjectivity in clustering coming from philosophies of molecular similarity. Developed a tool to guide the process of HTS triage. #gcc2018mainz | |
| --> RSC_CICAG .interactive clustering with ability to move molecules and clusters around based on intuition. #gcc2018mainz | |
| --> RSC_CICAG .HTS data Explorer seems to work sometimes and not so good at other times. #gcc2018mainz | |
| --> dgelemi @RSC_CICAG Yes subjectivity in clustering is very present. For the ELF discussion, almost every partners had its own préfères way of doing it😄 | |
| WendyAnneWarr #gcc2018mainz second telegram from Rainer faehrrolfes of Rarey group. Interactive visual analysis of HTS screening data, a machine learning assisted approach | |
| RSC_CICAG Next is Rainer Fährrolfes from Matthias Rarey’s group on Interactive Visual Analysis of HTS Screening Data – A Machine-Learning Assisted Approach #gcc2018mainz | |
| --> RSC_CICAG .highlighting subjectivity in clustering coming from philosophies of molecular similarity. Developed a tool to guide the process of HTS triage. #gcc2018mainz | |
| --> RSC_CICAG .interactive clustering with ability to move molecules and clusters around based on intuition. #gcc2018mainz | |
| --> RSC_CICAG .HTS data Explorer seems to work sometimes and not so good at other times. #gcc2018mainz | |
| --> dgelemi @RSC_CICAG Yes subjectivity in clustering is very present. For the ELF discussion, almost every partners had its own préfères way of doing it😄 | |
| WendyAnneWarr #gcc2018mainz byrne. Fractal dimension as shape comparison | |
| CzodrowskiPaul Research telegrams at #gcc2018mainz: short talks from talented young scientist! | |
| RSC_CICAG Up first is Ryan Byrne from Gisbert Schneider’s lab on The Shape of Things to Come? Fractal Dimensionality and its Applications in Deep-Learning-Driven Ligand-Receptor Interaction Prediction #gcc2018mainz | |
| WendyAnneWarr #gcc2018mainz first telegram is from Ryan Byrne in Schneider’s group. Fractal dimensionality and its applications in deep learning driven ligand-receptor interaction prediction | |
| RSC_CICAG Research telegrams next. Short talks of ten minutes each to air cool new ideas. Neat idea to showcase exciting ideas. #gcc2018mainz | |
| WendyAnneWarr #gcc2018mainz now three research telegrams each 12 minutes | |
| SMaLLCaT4Sci #gcc2018mainz We're getting ready for the first session of research telegrams, where "young" researchers (PhD-candidates) get the chance to present their projects. I'll be presenting during the second session, so don't miss it ;) | |
| FOellien T2F approach of Andrea Volkamer has been published https://t.co/YpTcSxLkJ8 #gcc2018mainz | |
| WendyAnneWarr #gcc2018mainz Volkamer publication is free on https://t.co/o0joQSE7jf website. Molecules 2018 23(8) 195 | |
| WendyAnneWarr #gcc2018mainz Volkamer discusses cavity scan then pharmacophore perception. Her software is called T2F-Pharm. manuscript has been submitted (months ago?) | |
| pwk2013 @WendyAnneWarr What advantage do #pharmacophore approaches have over other methods for modelling protein-ligand interactions? #gcc2018mainz | |
| pwk2013 @WendyAnneWarr Correct treatment of standard state is not trivial in thermodyanamic decomposition and @MichaelKGilson may have more to say about this #gcc2018mainz | |
| WendyAnneWarr #gcc2018mainz ligand-based.structure-based and target-focused methods for pharmacophores. Volkamer’s method is based on AutoGrid for energy calculation. | |
| --> pwk2013 @WendyAnneWarr What advantage do #pharmacophore approaches have over other methods for modelling protein-ligand interactions? #gcc2018mainz | |
| RSC_CICAG Last speaker of this session is Andrea Volkamer on Truly Target-Focused Pharmacophore Modeling: A Novel Tool for Mapping Intermolecular Surfaces #gcc2018mainz | |
| WendyAnneWarr #gcc2018mainz next up Andrea Volkamer on truly target-focused pharmacophore modelling a novel tool for mapping intermolecular surfaces | |
| WendyAnneWarr #gcc2018mainz Matterhas proved that thermodynamic decomposition is useful. WaterMap validated. 3D RISM is fast. Matter also going fast😀running out of time. But the work is published. | |
| --> pwk2013 @WendyAnneWarr Correct treatment of standard state is not trivial in thermodyanamic decomposition and @MichaelKGilson may have more to say about this #gcc2018mainz | |
| pwk2013 @WendyAnneWarr There remains the question of how useful is it to focus on individual hydration sites in #DrugDesign? #gcc2018mainz | |
| WendyAnneWarr #gcc2018mainz Scheiper bioorg med chemlett 2010 20 6268 renin example | |
| WendyAnneWarr #gcc2018mainz guessregen et al JCIM 2017 57 1652. Calculation of hydration sites. Klingler et al bioorg med chem lett 2003 13 1463 factor VIIa inhibitors | |
| --> pwk2013 @WendyAnneWarr There remains the question of how useful is it to focus on individual hydration sites in #DrugDesign? #gcc2018mainz | |
| WendyAnneWarr #gcc2018mainz Matter turns to 3D RISM. Kast j chem phys 2008 129 134505 | |
| pwk2013 @WendyAnneWarr Water displacement is usually important in protein-ligand association. Important to remember that contribution of an intermolecular contact to affinity is not, in general, an experimental observable. #gcc2018mainz | |
| WendyAnneWarr #gcc2018mainz Matter . Fragment deconstruction approach. Angew Chem 2012 51 905 | |
| WendyAnneWarr #gcc2018mainz Matter. water displacement and chlorine pi interaction important in this case | |
| --> pwk2013 @WendyAnneWarr Water displacement is usually important in protein-ligand association. Important to remember that contribution of an intermolecular contact to affinity is not, in general, an experimental observable. #gcc2018mainz | |
| WendyAnneWarr #gcc2018mainz Matter has published on effect of water in S1 pocket Factor Xa | |
| WendyAnneWarr #gcc2018mainz Matter. WaterMap and 3D RISM compared. Matter et al Bioorg med chem lett 2018, 28, pp? | |
| CzodrowskiPaul Hans Matter (@sanofi ) up on the stage of #gcc2018mainz about the prediction of hydration sites in protein-ligand complexes | |
| WendyAnneWarr #gcc2018mainz now a talk by Hans Matter ofSanofi re work done with guessregen of Sanofi and Stefan Kast at Dortmund. Characterisation of hydration sites in protein-ligand complexes for application in structure-based design. | |
| pwk2013 @WendyAnneWarr Even by eye, it still makes sense to synthesize the most structurally-prototypical compounds first (provided that the assay is up to it} and thiis is is basis for #FBDD #gcc2018mainz | |
| FOellien Brian Shoichet: #Enamine on-demand library + high throughput docking = It's a gold mine #gcc2018mainz | |
| pwk2013 @WendyAnneWarr All the better to transform, revolutionize and disrupt #DrugDiscovery #gcc2018mainz | |
| pwk2013 @WendyAnneWarr But how strong is the correlation and where is @nathanbroon? #gcc2018mainz | |
| --> WendyAnneWarr @pwk2013 @nathanbroon hard to answer re strength in a tweet. i didn't want to photograph the slide since this work unpublished | |
| --> pwk2013 @WendyAnneWarr @nathanbroon Thanks and no worries. With your tweets it is almost like being there. | |
| --> nathanbroon @pwk2013 @WendyAnneWarr Sorry missed this one as painkillers still taking effect. | |
| WendyAnneWarr #gcc2018mainz Shoichet. Access to new chemotypes is exploding | |
| --> pwk2013 @WendyAnneWarr All the better to transform, revolutionize and disrupt #DrugDiscovery #gcc2018mainz | |
| RSC_CICAG Next up is Hans Matter on Characterization of Hydration Sites in Protein-Ligand Complexes for Application in Structure-Based Design #gcc2018mainz | |
| RSC_CICAG First speaker today is Brian Shoichet from UCSF talking on Ultra-Large Library Docking to Discover New Chemotypes Conferring New Biology #gcc2018mainz | |
| WendyAnneWarr #gcc2018mainz Shoichet. hit rates correlate with docking rank (but there is a tail-off) | |
| --> pwk2013 @WendyAnneWarr But how strong is the correlation and where is @nathanbroon? #gcc2018mainz | |
| --> WendyAnneWarr @pwk2013 @nathanbroon hard to answer re strength in a tweet. i didn't want to photograph the slide since this work unpublished | |
| --> pwk2013 @WendyAnneWarr @nathanbroon Thanks and no worries. With your tweets it is almost like being there. | |
| --> nathanbroon @pwk2013 @WendyAnneWarr Sorry missed this one as painkillers still taking effect. | |
| WendyAnneWarr #gcc2018mainz Shoichet. Liu, Levit, Balius, O’Meara unpublished work. Dose response curve by Roth team. ZINC361131264 ranked 1067 was picomolar andselective . And three more potent novel mols found | |
| pwk2013 @WendyAnneWarr Was #MolecularComplexity considered when deciding what order to synthesize compounds in? #gcc2018mainz | |
| --> WendyAnneWarr @pwk2013 I can ask | |
| --> WendyAnneWarr @pwk2013 the wackiest mols to synthesize were chosen by eye not by algorithm | |
| --> pwk2013 @WendyAnneWarr Even by eye, it still makes sense to synthesize the most structurally-prototypical compounds first (provided that the assay is up to it} and thiis is is basis for #FBDD #gcc2018mainz | |
| WendyAnneWarr #gcc2018mainz Shoichet. How many ligands findablein 138 million compounds versus dopamine D4. 549 of the compounds were tested. Each of these had to be synthesized | |
| --> pwk2013 @WendyAnneWarr Was #MolecularComplexity considered when deciding what order to synthesize compounds in? #gcc2018mainz | |
| --> WendyAnneWarr @pwk2013 I can ask | |
| --> WendyAnneWarr @pwk2013 the wackiest mols to synthesize were chosen by eye not by algorithm | |
| --> pwk2013 @WendyAnneWarr Even by eye, it still makes sense to synthesize the most structurally-prototypical compounds first (provided that the assay is up to it} and thiis is is basis for #FBDD #gcc2018mainz | |
| WendyAnneWarr #gcc2018mainz Shoichet. Analog by catalog | |
| WendyAnneWarr #gcc2018mainz Shoichet. the good news is that the mols were novel and five were active. Work by Isha Singh, JKLyu, Trent Balius unpublished. Docked pose shown. | |
| WendyAnneWarr #gcc2018mainz this is unpublished work by lyu Balius et al | |
| WendyAnneWarr #gcc2018mainz Enamine library grows and grows but has diverse scaffolds. Shoichet prospective screen docking 99 million v beta lactamase . Done in a day. | |
| pwk2013 @WendyAnneWarr Does this mean that predictions from docking were confirmed by X-ray crystallography? #gcc2018mainz | |
| --> WendyAnneWarr @pwk2013 see below | |
| WendyAnneWarr #gcc2018mainz Shoichet. 250 million in mu opioid work. Enamine make-on-demand library. Really interesting looking 3D mols can be supplied | |
| CzodrowskiPaul Brian Shoichet uses Enamine''s real library: | |
| 109 2-component reactions | |
| 72000 building blocks | |
| #gcc2018mainz | |
| WendyAnneWarr #gcc2018mainz Shoichet. Kolb, Wacker and others got the right results for the right reasons. But these results were for smallish libraries. Now hundreds of millions from John Irwin and from Enamine REAL. | |
| --> pwk2013 @WendyAnneWarr Does this mean that predictions from docking were confirmed by X-ray crystallography? #gcc2018mainz | |
| --> WendyAnneWarr @pwk2013 see below | |
| WendyAnneWarr #gcc2018mainz Shoichet. DRD4, mu opioid and MRGPRX2 examples published too. | |
| WendyAnneWarr #gcc2018mainz Shoichet. It seems impossible but it can be made to work. GPR68 homology model. Work on this orphan receptor with Brian Roth | |
| pwk2013 @WendyAnneWarr Whether or not the filtering is collaborative, it still needs to be objective otherwise it's just #herdsourcing #gcc2018mainz | |
| WendyAnneWarr #gcc2018mainz Shoichet. The chemical space is large than the iTunes space. And we make approximations also. We make large libraries and sample conformations and do millions of poses and score for fit. | |
| WendyAnneWarr #gcc2018mainz Shoichet talks about progress from the record store to iTunes. The long tail in the iTunes marketplace. How do you find the songs at the tail end? Collaborative filtering | |
| --> pwk2013 @WendyAnneWarr Whether or not the filtering is collaborative, it still needs to be objective otherwise it's just #herdsourcing #gcc2018mainz | |
| CzodrowskiPaul Brian Shoichet starts off with music records at #gcc2018mainz https://t.co/ilKtgg0K5B | |
| pwk2013 @WendyAnneWarr Hopefully the affinity prediction algorithms will be able to keep up #gcc2018mainz | |
| CzodrowskiPaul Brian Shoichet to talk about ultra-large library docking https://t.co/shlN4klYAG https://t.co/rIvbxO8g3Y #gcc2018mainz | |
| WendyAnneWarr #gcc2018mainz Shoichet's title is ultra-large library docking to discover new chemotypes conferring new biology | |
| --> pwk2013 @WendyAnneWarr Hopefully the affinity prediction algorithms will be able to keep up #gcc2018mainz | |
| WendyAnneWarr #gcc2018mainz 8.15 start for the Dotmatics vendor talk. Then KNIME talk. Now the Keynote of the protein modelling session by Brian Shoichet | |
| CzodrowskiPaul More recent blog entry regarding the @KNIME monster model factory: https://t.co/OEtYAMe9Cy #gcc2018mainz | |
| CzodrowskiPaul Blog entry regarding the @knime monster model factory #gcc2018mainz: https://t.co/Z3B5Tx1jxD | |
| CzodrowskiPaul @daria_goldmann from @knim presents the monster model factory (> 1500 ChEMBL-based assay) at #gcc2018mainz | |
| CzodrowskiPaul Day2 of #gcc2018mainz starts with dramatic colors https://t.co/nt2qAuw5Cz | |
| SAMSONConnect Find ligand unbinding pathways within minutes with the new ART-RRT method (Nguyen et al, JCC 2018) now available as a SAMSON Element: https://t.co/aHa0Tod4AR #gcc2018mainz https://t.co/8oyER7ahEz | |
| BZdrazil Proud to be part of the Mentoring lunch today at #gcc2018mainz #WomeninSTEM #womeninscience https://t.co/QFc80EGwHg | |
| BioRadSpectra At the German Conference on #Chemoinformatics - Find out how our #KnowItAll #stereochemistry interpretation toolkit can accurately interpret stereochemical information #BioRad booth E-6. Nov 11-13. Learn More: https://t.co/neQV6I0ceb #Chemistry #Cheminformatics #gcc2018mainz https://t.co/J5fRLPxPnf | |
| GJPvWesten @georgeisyourman #gcc2018mainz ... https://t.co/g0sQid8FDy | |
| --> georgeisyourman @GJPvWesten Have another one for me! | |
| --> GJPvWesten @georgeisyourman you are being missed, hope all is well? | |
| egonwillighagen @WendyAnneWarr I hope they will test with this validation suite: https://t.co/T4O0rFdkKh #gcc2018mainz | |
| (now really with correct link) | |
| --> baoilleach @egonwillighagen @WendyAnneWarr Karl did, and also was involved in the smiles benchmark. | |
| BZdrazil Come by our poster Nr 11 by @al_zbeta #gcc2018mainz on LB and SB modelling of OATPs | |
| GJPvWesten I love the German autobahn... #gcc2018mainz | |
| WendyAnneWarr #gcc2018mainz Nedwed concludes that interpretation of drawn stereo beats standardisation. | |
| WendyAnneWarr #gcc2018mainz bottom line: bio-rad’s work achieves 98.6% success with R/S assignment accuracy | |
| --> egonwillighagen @WendyAnneWarr I hope they will test with this validation suite: https://t.co/T4O0rFdkKh #gcc2018mainz | |
| (now really with correct link) | |
| --> baoilleach @egonwillighagen @WendyAnneWarr Karl did, and also was involved in the smiles benchmark. | |
| RSC_CICAG @dgelemi @cdsouthan @WendyAnneWarr @MichaelKGilson We did one for the ICCS earlier this year: https://t.co/dQ4StyuffU #gcc2018mainz | |
| --> dgelemi @RSC_CICAG @cdsouthan @WendyAnneWarr @MichaelKGilson I saw that one. It was nice | |
| --> RSC_CICAG @dgelemi @cdsouthan @WendyAnneWarr @MichaelKGilson Shame you guys aren’t here. | |
| --> dgelemi @RSC_CICAG @cdsouthan @WendyAnneWarr @MichaelKGilson Busy here with little ones 😄 https://t.co/nNRj43VZgR | |
| --> RSC_CICAG @dgelemi @cdsouthan @WendyAnneWarr @MichaelKGilson Awesome! Enjoy the zoo! | |
| --> cdsouthan @RSC_CICAG @dgelemi @WendyAnneWarr @MichaelKGilson Quite so :( | |
| RSC_CICAG Nedwed: Escher structures in representations of molecules. #gcc2018mainz | |
| RSC_CICAG Nedwed: Stereochemistry is still a big challenge in molecular standardisation. But we’re getting better. #gcc2018mainz | |
| WendyAnneWarr #gcc2018mainz Nedwed shows lots of examples of interpretation of the stereo | |
| WendyAnneWarr #gcc2018mainz https://t.co/HkC7DDr4k3 | |
| WendyAnneWarr #gcc2018mainz Nedwed describes the validation protocol using PubChem and InChIKeys. | |
| WendyAnneWarr #gcc2018mainz KnowItAll chemWindow work used PubChem. https://t.co/yG8aucPRvo | |
| WendyAnneWarr #gcc2018mainz SpectraBase uses ChemWindow. Human uses CIP conventions. Computer uses parity. CIP rules are too hard for humans on complex mols. Sadly, CIP was not designed for a computer | |
| --> egonwillighagen @WendyAnneWarr this is where the paper from @jwmay et al comes in... | |
| WendyAnneWarr #gcc2018mainz Nedwed. Five “standards”: Haworth & Fischer projections etc. Chemists’ language uses images, plus words (eg exo). Same language, different writing styles | |
| RSC_CICAG Different stereochemistry representations and projections: computer-friendly, Haworth, Chair/Boat, Fischer, 2.5D/Psedo-3D. #gcc2018mainz | |
| WendyAnneWarr #gcc2018mainz Nedwed. One option for sharing structures is standardisation, e.g. InChI. Second option is interpretation, which is very hard. | |
| RSC_CICAG Nedwed: No standard way for drawing chemical structures with stereochemistry. #gcc2018mainz | |
| WendyAnneWarr #gcc2018mainz Nedwed. Quick glance at SpectraBase first. https://t.co/8smWS3BaBu | |
| RSC_CICAG Next up is Karl Nedwed from Bio-Rad taking on stereochemistry and sharing the data. #gcc2018mainz | |
| --> WendyAnneWarr @RSC_CICAG good to have you on board | |
| --> RSC_CICAG @WendyAnneWarr This is war, Warr! 🤣 | |
| --> WendyAnneWarr @RSC_CICAG Keep up the quality though... | |
| --> RSC_CICAG @WendyAnneWarr Will do! | |
| WendyAnneWarr #gcc2018mainz last talk of the day is from Karl Nedwed of Bio-Rad on the impact of stereochemistry on sharing chemical structures | |
| RSC_CICAG AKA: Actionable knowledge from analysis, quality & innovation. Jansen #gcc2018mainz | |
| WendyAnneWarr #gcc2018mainz Jansen. The NibrHops process uses ROCS. Mail sent to chemist. Plan is MMP transformations triggered from project team story boards. | |
| WendyAnneWarr #gcc2018mainz how many chemists will actually browse through the whole Spotfire file | |
| WendyAnneWarr #gcc2018mainz Jansen trying to increase microsomal stability. You can substructure search... | |
| WendyAnneWarr #gcc2018mainz Jansen. Finally a vignetteon compound optimisation. Leverage knowledge base in design through MMP analysis . Focus on compounds xwhere solubility high enough. Stats on change in MMPs. Diversity of the pairs in the transformation | |
| cdsouthan . @WendyAnneWarr @MichaelKGilson @RSC_CICAG Could you three sit next to each other and form an ad hoc #gcc2018mainz tweeting syndicate, picking up different aspects from the speakers? https://t.co/5BMsc9JbCj | |
| --> MichaelKGilson @cdsouthan @WendyAnneWarr @RSC_CICAG How do you know we are not already? | |
| --> cdsouthan @MichaelKGilson @WendyAnneWarr @RSC_CICAG You could roll @FOellien into the Tweed load-distribution synidicate as well :) | |
| --> dgelemi @cdsouthan @WendyAnneWarr @MichaelKGilson @RSC_CICAG Or put in a nice blog post after. Sunday is family day for some😅 (conferences on weekend😡) | |
| --> RSC_CICAG @dgelemi @cdsouthan @WendyAnneWarr @MichaelKGilson We will probably post an article from RSC CICAG in our newsletter. | |
| --> dgelemi @RSC_CICAG @cdsouthan @WendyAnneWarr @MichaelKGilson Great 😄 | |
| --> RSC_CICAG @dgelemi @cdsouthan @WendyAnneWarr @MichaelKGilson We did one for the ICCS earlier this year: https://t.co/dQ4StyuffU #gcc2018mainz | |
| --> dgelemi @RSC_CICAG @cdsouthan @WendyAnneWarr @MichaelKGilson I saw that one. It was nice | |
| --> RSC_CICAG @dgelemi @cdsouthan @WendyAnneWarr @MichaelKGilson Shame you guys aren’t here. | |
| --> dgelemi @RSC_CICAG @cdsouthan @WendyAnneWarr @MichaelKGilson Busy here with little ones 😄 https://t.co/nNRj43VZgR | |
| --> RSC_CICAG @dgelemi @cdsouthan @WendyAnneWarr @MichaelKGilson Awesome! Enjoy the zoo! | |
| --> cdsouthan @RSC_CICAG @dgelemi @WendyAnneWarr @MichaelKGilson Quite so :( | |
| WendyAnneWarr #gcc2018mainz Jansen got quality hits from TargetDiv, privileged scaffolds and prior phenotypic hits | |
| WendyAnneWarr #gcc2018mainz Jansen ‘s second example: biased diversity complements previous hits and privileged scaffolds. TargetDiv | |
| WendyAnneWarr #gcc2018mainz Jansen. an example is the polar diverse example already discussed.”PolDiv”. | |
| WendyAnneWarr #gcc2018mainz Jansen. Biased selection on three tiers using RDKit complement functionality. | |
| MichaelKGilson #gcc2018mainz Jansen... Seems compounds useful as antibiotics against gram negative bacteria tend to be more polar than the typical drug. | |
| Manon_Reau Data quality and standardization : a key point in drug design studies. #GCC2018mainz | |
| RSC_CICAG Novartis using KNIME for balancing quality with diversity. Using 2D fingerprints as representation of chemistry space. #gcc2018mainz | |
| WendyAnneWarr #gcc2018mainz Jansen. Protocol with desired balance devised and KNIME protocol set up. Can then concentrate on quality not computation. | |
| WendyAnneWarr #gcc2018mainz Jansen. Enriching quality by biasing risk, or target family or property such as solubility in compound set design | |
| WendyAnneWarr #gcc2018mainz Jansen . Cytotoxic year flags set up. Warning flag. Risk flag. All mols with ec50 > 100 micromolar (no cytotoxic)has no flag. All cmpds with risk flag are toxic | |
| WendyAnneWarr #gcc2018mainz JCIM 2011 51 1942. Martin et al on pQSAR. optimisation team uses pqsar for selectivity assay. Can we use to assess tox risk? asks Jansen. | |
| RSC_CICAG Profile QSAR from Novartis being used in anger on projects. https://t.co/mWdPcxtImE #gcc2018mainz | |
| WendyAnneWarr #gcc2018mainz Jansen. Summary: quality. AKA. | |
| WendyAnneWarr #gcc2018mainz Jansen. focused screening set was made. The action was the polar set. Impact was improvement in quality. More potent hits but high MW | |
| WendyAnneWarr #gcc2018mainz goal was to optimise quality of starting points when targeting gram neg bacteria. Cyto toxicity logD binned. Significance of LogD greater than three: morecytotoxic. | |
| WendyAnneWarr #gcc2018mainz Jansen actionable knowledge leads to impact. Case study | |
| RSC_CICAG What is the quality being measured? Apples used as metaphor. What is the application of the Apple? Apple pie? Apple cider? Apple sauce? #gcc2018mainz | |
| --> StAndrewsLynx @RSC_CICAG Also..."Apple cider" in the US is different than the UK: one type you can drink without getting drunk. ;) | |
| WendyAnneWarr #gcc2018mainz Jansen emphasises “action”. Different measures of quality depending on the application | |
| RSC_CICAG Johanna Jansen talking on analysis of knowledge to make decisions. #gcc2018mainz https://t.co/vIQjG04ODU | |
| WendyAnneWarr #gcc2018mainz keynote speaker. Hanneke (Johanna) Jansen of Novartis. The analysis-knowledge-action (AKA) principle in drug discovery: a focus on quality | |
| WendyAnneWarr #gcc2018mainz Gressling gives a demo. Cognitive chemometrics includes visual technologies, the permanent logging of data (the data lake principle) augmented interpretation of experimental results & disruptive new level of info logistics | |
| MichaelKGilson #gcc2018mainz Sunday morning in Mainz. https://t.co/RJbecyCUeH | |
| WendyAnneWarr #gcc2018mainz Gressling. https://t.co/g89fyx5cUB | |
| WendyAnneWarr #gcc2018mainz Gressling. humans’ mental capacity also an issue. Cognitive concepts and context awareness in the laboratory. The “cortex” does overall pattern. Log all.: new DS and publishing patterns | |
| WendyAnneWarr #gcc2018mainz Gressling. In 2015 there was a tipping point: machines were able to do things that humans cannot. | |
| DmitriyFMarin Interactively model chemical reactions with IM-UFF by @SAMSONConnect (FREE for academics) #gcc2018mainz #chemoinformatics https://t.co/deGDYKsLli | |
| WendyAnneWarr #gcc2018mainz Gressling. same recipe different results is an issue. The cognitive space is human readable but not human understandable | |
| WendyAnneWarr #gcc2018mainz Gressling. The Newton-Descartes era in the past. Nothing much has changed. The next impact on chemistry will be AI. | |
| WendyAnneWarr #gcc2018mainz Gressling talked about Laboratory 4.0 last year | |
| WendyAnneWarr #gcc2018mainz next talk is on the new area of cognitive chemometrics. Talk by Thorsten Gressling of ARS GmbH of Munich. | |
| WendyAnneWarr #gcc2018mainz Borodina shows proposal for polymers using InChI for repeating units. | |
| WendyAnneWarr #gcc2018mainz Borodina. the standards are documented in pages at https://t.co/teEkdg7Rhb stereo and coordination compounds are challenging. Glycosylation of proteins not handled. | |
| AkiraAiren #gcc2018mainz For those who want to prepare for tomorrows keynote of @zoecournia 😁 https://t.co/RXBnKJVPSa | |
| PheeNixy On the great journey of finding little molecules with life changing impacts. Intriguing talks at #gcc2018mainz about the past, present and future of drug development! #cheminformatics #drugdesign #nerdySunday | |
| WendyAnneWarr #gcc2018mainz SPL file is versioned and | |
| WendyAnneWarr #gcc2018mainz Borodina. Hashing can be carried out. She summarises all the d ata fields in the SPL document. UNII split and UNII merge can be done | |
| WendyAnneWarr #gcc2018mainz Borodina. moiety includes concept codes. You can have nested moieties. InChI and connection points canonicalised. Part-whole relationships: | |
| examples | |
| WendyAnneWarr #gcc2018mainz Borodina. One XML file for each substance. If naming not possible can use Latin name of a flower for example. Micro and ma cro moieties handled. | |
| SAMSONConnect Looking for a way to build molecules by mimicking chemical reactions? Then check out IM-UFF, our generalization of the universal force field for interactive modeling: https://t.co/IurROZTozG #gcc2018mainz https://t.co/YabWI3WNNq | |
| WendyAnneWarr #gcc2018mainz Borodina. SPL standard being extended to handle substance indexing. | |
| WendyAnneWarr #gcc2018mainz Borodina. IDMP classification. Many products are not simple chemicals. Turning non- confidential UNIIs into public ones. People disagree on substance names. | |
| WendyAnneWarr #gcc2018mainz pharmas have to get The ingredient code before they market a drug. But FDA has problem with being given messy data. The state of the art is paper | |
| WendyAnneWarr #gcc2018mainz Borodina. unique ingredient identifier has UNII code | |
| WendyAnneWarr #gcc2018mainz Borodina on the problem of healthcare data systems not interoperating. Standards are needed. Health Level 7 is an exchange standard . Product SPL is document exchange | |
| pwk2013 @WendyAnneWarr Sure you can! Just use property forecast index. The Stevenage thought leaders love it! #PFI #gcc2018mainz | |
| WendyAnneWarr #gcc2018mainz Borodina says we cannot avoid inconvenient data. | |
| --> pwk2013 @WendyAnneWarr Sure you can! Just use property forecast index. The Stevenage thought leaders love it! #PFI #gcc2018mainz | |
| WendyAnneWarr #gcc2018mainz second keynote talk is Yulia Borodina on representation of medicinal substances in the HL7 SPL exchange standard | |
| MichaelKGilson #gcc2018mainz Cruciani... Evidently can test for AOX liability of compound with hepatic cytosol preparation, but preparations vary a lot, so need first to quantify AOX level. (use recombinant AOX I wonder?) | |
| WendyAnneWarr #gcc2018mainz Cruciani now working with Swiss company on lipid modification and fingerprints for bio markers etc. | |
| pwk2013 @MichaelKGilson @WendyAnneWarr That may help although applicability domain issues tend to be more related to relevance of chemical space coverage #gcc2018mainz | |
| WendyAnneWarr #gcc2018mainz Cruciani. And on to lipidomics and toxicity in MALDI-IMS. Collab with castellino et al in GSK USA | |
| WendyAnneWarr #gcc2018mainz Cruciani. GSK Sanofi and Maastricht univ now involved | |
| MichaelKGilson #gcc2018mainz Cruciani... Scanning MALDI mass spec for imaging localization of metabolites, eg in brain slices. (presumably not for clinical trials!) | |
| --> WendyAnneWarr @MichaelKGilson 😀 | |
| --> pwk2013 @MichaelKGilson Indeed. Most people prefer to be treated by physicians than pathologists. | |
| WendyAnneWarr #gcc2018mainz Cruciani. MALDI IMS has many applications e.g. distribution of metabolite in kidney. Challenge of the huge amount of data and sparseness. | |
| WendyAnneWarr #gcc2018mainz Cruciani. spatial distribution of metabolites in cells is the next frontier | |
| --> pwk2013 @WendyAnneWarr To keep things in perspective, it's worth remembering that the unbound intracellular concentration is not something that can currently be measured in vivo | |
| WendyAnneWarr #gcc2018mainz Cruciani gives calcitonin example from Merck & Co | |
| MichaelKGilson #gcc2018mainz Cruciani... Working toward metab predictions for candidate peptide therapeutics, presumably addressing technologies used to improve stability, such as nonnatural aminos, cyclization... | |
| WendyAnneWarr #gcc2018mainz Cruciani ‘s MetaSite-Bio is instrument agnostic. Other software is not. | |
| pwk2013 @WendyAnneWarr May be difficult to define applicability domains for models? #gcc2018mainz | |
| --> MichaelKGilson @pwk2013 @WendyAnneWarr Need blinded prediction challenge, a la CASP, SAMPL, D3R, perhaps. | |
| --> pwk2013 @MichaelKGilson @WendyAnneWarr That may help although applicability domain issues tend to be more related to relevance of chemical space coverage #gcc2018mainz | |
| WendyAnneWarr #gcc2018mainz Now Cruciani is tackling peptides. Want to improve metabolic stability. Working with Merck in US | |
| WendyAnneWarr #gcc2018mainz Agilent and other companies are now using cruciani’s software | |
| --> pwk2013 @WendyAnneWarr May be difficult to define applicability domains for models? #gcc2018mainz | |
| --> MichaelKGilson @pwk2013 @WendyAnneWarr Need blinded prediction challenge, a la CASP, SAMPL, D3R, perhaps. | |
| --> pwk2013 @MichaelKGilson @WendyAnneWarr That may help although applicability domain issues tend to be more related to relevance of chemical space coverage #gcc2018mainz | |
| pwk2013 @MichaelKGilson Human hepatocytes don't always come from the healthiest humans #gcc2018mainz | |
| --> MichaelKGilson @pwk2013 Results irreproducible, then? | |
| --> pwk2013 @MichaelKGilson Or less relevant? Can be difficult to get a handle on though. | |
| WendyAnneWarr #gcc2018mainz today Cruciani has wet labs and MetID profiling. full MetID can do 100 compounds a day | |
| WendyAnneWarr #gcc2018mainz Cruciani limits the number of phase I metabolites and then predicts all phase II ones. | |
| WendyAnneWarr #gcc2018mainz Cruciani on the difficulties of phase II metabolism prediction | |
| --> pwk2013 @WendyAnneWarr What might #NielsBohr have said? | |
| FOellien German Conference on #Cheminformatics has started with Cyp talk by Cruciani #gcc2018mainz | |
| WendyAnneWarr #gcc2018mainz cruciani In ADME using metabolite prediction rather than use bad QSAR model | |
| MichaelKGilson #gcc2018mainz Cruciani... seems drug metab enzyme AOX not in animals and not in human liver microsomes, so metab consequences often missed. (it's in human hepatocyte cytoplasm.) | |
| --> pwk2013 @MichaelKGilson Human hepatocytes don't always come from the healthiest humans #gcc2018mainz | |
| --> MichaelKGilson @pwk2013 Results irreproducible, then? | |
| --> pwk2013 @MichaelKGilson Or less relevant? Can be difficult to get a handle on though. | |
| WendyAnneWarr #gcc2018mainz Cruciani MoCo docking. | |
| --> pwk2013 @WendyAnneWarr Hopefully with high #LigandEffiency | |
| WendyAnneWarr #gcc2018mainz Cruciani. PNAS 2017 114 (16) E3178 on humanAOX | |
| WendyAnneWarr #gcc2018mainz consortium of phamas in 2008 supported extension of MetaSite. Nature 2008 455 1161. Clearance still not covered. And other phase 1 enzymes needed adding | |
| MatthieuMontes #gcc2018mainz | |
| WendyAnneWarr #gcc2018mainz j med chem 2005 48 6970 on MetaSite. The recognition process (binding affinity) and the reaction process (kinetic) | |
| WendyAnneWarr #gcc2018mainz Cruciani on prediction of metabolism. AZ involved at the beginning | |
| WendyAnneWarr #gcc2018mainz CrucianI has two companies. molecular discovery is the one on the slides. He gives history of his project since early 2000s | |
| WendyAnneWarr #gcc2018mainz Matthias Rarey introduces Gabriele CrucianI first keynote speaker. | |
| WendyAnneWarr #gcc2018mainz my name is wrong on the scientific committee list. I am not Wendy Warr Holmes! | |
| --> pwk2013 @WendyAnneWarr The Third World Warr? | |
| WendyAnneWarr #gcc2018mainz next year conference will have cheminformatics in the title, not chemoinf... | |
| --> nathanbroon @WendyAnneWarr Revolution! | |
| --> dr_greg_landrum @nathanbroon @WendyAnneWarr #outwiththeO | |
| --> nathanbroon @dr_greg_landrum @WendyAnneWarr #Othehumanity | |
| --> markussitzmann @nathanbroon @dr_greg_landrum @WendyAnneWarr Is Jhnny there? He wn't like the missing o. | |
| --> nathanbroon @markussitzmann @dr_greg_landrum @WendyAnneWarr Gastoeiger? | |
| --> WendyAnneWarr @nathanbroon @markussitzmann @dr_greg_landrum 😀 | |
| --> pwk2013 @nathanbroon @dr_greg_landrum @WendyAnneWarr It is said that there was a department planning Reich paperclip production for 1946 even as the T-34s rolled into Berlin... | |
| --> nathanbroon @pwk2013 @dr_greg_landrum @WendyAnneWarr You must have your papers in order. | |
| --> pwk2013 @nathanbroon @dr_greg_landrum @WendyAnneWarr Especially in a Warr zone! | |
| --> MatthieuMontes @WendyAnneWarr #withtheoteam | |
| BZdrazil Is November fog also waiting for me in Mainz? #gcc2018mainz https://t.co/jac46o5R7l | |
| --> dr_greg_landrum @BZdrazil Not at the moment! Was beautifully sunny this morning, cloudy now, but no fog. | |
| --> BZdrazil @dr_greg_landrum Cool, looking forward to better weather! | |
| --> marcrichter @dr_greg_landrum @BZdrazil Enjoy your time close to Wiesbaden, the objectively best city worldwide. Sorry to hear that you only made it to Mainz tho... ;-P *scnr* | |
| --> markussitzmann @BZdrazil Right now it is bright & sunny in Karlsruhe - so I would be surprised if it is foggy in Mainz. | |
| --> FOellien @markussitzmann @BZdrazil It was sunny in Mannheim but it is very cloudy in Mainz | |
| --> MatthieuMontes @BZdrazil Weather is OK | |
| WendyAnneWarr #gcc2018mainz about to begin. Stefan Kast chair of CIC to do the intro | |
| --> BZdrazil @WendyAnneWarr It‘s a pitty I‘ll arrive late. | |
| --> WendyAnneWarr @BZdrazil Sorry to hear of your travel problems | |
| --> BZdrazil @WendyAnneWarr No travel problems; i just booked the flight before the final program was out. Somehow i was thinking that the conference would start only in the evening ;) | |
| dr_greg_landrum @daria_goldmann introducing #MachineLearning during the @KNIME workshop at #gcc2018mainz https://t.co/emEOMvqdT3 | |
| CzodrowskiPaul I hope that the #gcc2018mainz fellows will not arrive too late at the conference https://t.co/TMCfjIHIgB | |
| egonwillighagen @rhea_db @jervenbolleman @cdsouthan @WishartLab @MetaboLights @MetaNetX_org this is where @SMaLLCaT4Sci's work comes in, that she'll present at #gcc2018mainz tomorrow | |
| jchodera Headed to my first meeting of the German Conference on Cheminformatics today! Excited for the great lineup of talks! | |
| https://t.co/jhgvtVRPle | |
| #gcc2018mainz | |
| --> CVtechnologist @jchodera How good get your German ? | |
| --> jchodera @CVtechnologist Only good enough to order a Dinner Kebab and a beer, but that should be enough! | |
| --> jchodera @CVtechnologist That should clearly be *Döner*, but autocorrect messed it up! | |
| egonwillighagen I will not attend #gcc2018mainz today, as I am heading to #bh2018paris tomorrow... I wishing all a great meeting and hope to see a lot of tweets, and not just about what you eat ;) | |
| nathanbroon Lamb knuckle with leek and parsley. #gcc2018mainz https://t.co/hir8e9DEn2 | |
| --> KLchemistry @nathanbroon The presentation is quite interesting | |
| --> nathanbroon @KLchemistry Very! 🧐 | |
| nathanbroon Pork belly with Schwarzwald miso #gcc2018mainz https://t.co/qoIRfIq7Bn | |
| --> Fifino9 @nathanbroon Never heard of Schwarzwald Miso. Is that a new thing? | |
| --> nathanbroon @Fifino9 New to me too! Tasted like miso. | |
| --> Fifino9 @nathanbroon I hope my native country will treat you well. | |
| --> MartinStoermer @nathanbroon That looks outstanding. I’ve never heard of such a thing. What’s the German word? | |
| egonwillighagen @nathanbroon mmm... right country, but a bit early for Dinner for One :) #gcc2018mainz | |
| --> nathanbroon @egonwillighagen https://t.co/ebtWhzOaB4 | |
| --> nathanbroon @egonwillighagen We watch it in Denmark also. | |
| nathanbroon Conference dining alone. #gcc2018mainz https://t.co/8VihIwEY1S | |
| --> egonwillighagen @nathanbroon mmm... right country, but a bit early for Dinner for One :) #gcc2018mainz | |
| --> nathanbroon @egonwillighagen https://t.co/ebtWhzOaB4 | |
| --> nathanbroon @egonwillighagen We watch it in Denmark also. | |
| --> BZdrazil @nathanbroon Well, enjoy that one. From tomorrow lunchtime onwards it will be hard to find any spare time ;) | |
| --> nathanbroon @BZdrazil We will make time! | |
| --> BZdrazil @nathanbroon Yeah, time is on our side! | |
| --> KLchemistry @nathanbroon Dine alone but drink for two! | |
| --> nathanbroon @KLchemistry Always! | |
| --> niceandcrispy @nathanbroon :-( | |
| CzodrowskiPaul @nathanbroon Tomorrow at 11:11 AM, Mainz will get crazy because of the start of the carnival season! #gcc2018mainz | |
| --> nathanbroon @CzodrowskiPaul Oh! I was going to go back in to visit tomorrow. Perhaps not… | |
| --> markussitzmann @nathanbroon @CzodrowskiPaul I don't think it will be too crazy tomorrow, they celebrate 11.11., 11:11 - the crazy stuff is in February/March | |
| --> nathanbroon @markussitzmann @CzodrowskiPaul Aha! I might pop into town for that. | |
| --> nathanbroon @markussitzmann @CzodrowskiPaul Remember, I lived in Basel for a few years so I’ve seen crazy carnival/fasnacht stuff | |
| dr_greg_landrum I could do without the 20+ hours of travel from Austin, but it's great to be here for #gcc2018mainz | |
| --> CzodrowskiPaul @dr_greg_landrum That‘s true commitment! | |
| egonwillighagen cc @SMaLLCaT4Sci #gcc2018mainz https://t.co/Wa61eWaMdC | |
| MarkSpectroBio Come see the #BioRad presentation tomorrow "Impact of Stereochemistry on Sharing Chemical Structures" by Karl Nedwed at 4:55 pm, Lecture Hall E1+E2 at the German Conference on #Chemoinformatics. Learn More: https://t.co/6mNia9L4zo #Chemistry #Cheminformatics #gcc2018mainz https://t.co/tY1MBlk7Ql | |
| rguha The gauntlet has been thrown! #gcc2018mainz https://t.co/4cDrlehlR3 | |
| --> pwk2013 @rguha Sounds like it will be a Warr zone? | |
| nathanbroon @rguha @jchodera I’m the roving reporter for the RSC at this one so you’ll see me tweeting @RSC_CICAG & @nathanbroon. My aim is to tweet more than @WendyAnneWarr this time! ☺️ #gcc2018mainz | |
| --> dgelemi @nathanbroon @rguha @jchodera @RSC_CICAG @WendyAnneWarr Are you going as well @baoilleach? Twitter coverage competition 😄 | |
| --> baoilleach @dgelemi @nathanbroon @rguha @jchodera @RSC_CICAG @WendyAnneWarr No. So you've a chance. ;-) | |
| --> WendyAnneWarr @baoilleach @dgelemi @nathanbroon @rguha @jchodera @RSC_CICAG Let battle commence😀 | |
| --> AkiraAiren @WendyAnneWarr @baoilleach @dgelemi @nathanbroon @rguha @jchodera @RSC_CICAG @nathanbroon have you already given up? | |
| --> nathanbroon @AkiraAiren @WendyAnneWarr @baoilleach @dgelemi @rguha @jchodera @RSC_CICAG Food hasn’t been served yet! | |
| --> GJPvWesten @nathanbroon @AkiraAiren @WendyAnneWarr @baoilleach @dgelemi @rguha @jchodera @RSC_CICAG @WendyAnneWarr is winning IMHO.. | |
| --> nathanbroon @GJPvWesten @AkiraAiren @WendyAnneWarr @baoilleach @dgelemi @rguha @jchodera @RSC_CICAG It’s a marathon, not a sprint. We’ll come back! ☺️ | |
| --> nathanbroon @GJPvWesten @AkiraAiren @WendyAnneWarr @baoilleach @dgelemi @rguha @jchodera @RSC_CICAG Oops, wrong account! | |
| --> RSC_CICAG @nathanbroon @AkiraAiren @WendyAnneWarr @baoilleach @dgelemi @rguha @jchodera What he said! | |
| --> AkiraAiren @nathanbroon @rguha @jchodera @RSC_CICAG @WendyAnneWarr Whoever looses has to buy a round of beer! (don't worry, German prices 😋) | |
| --> WendyAnneWarr @nathanbroon @rguha @jchodera @RSC_CICAG See you soon Nathan! | |
| --> MatthieuMontes @nathanbroon @BZdrazil @rguha @jchodera @RSC_CICAG @WendyAnneWarr Good luck, looks like a Hercules work | |
| --> CzodrowskiPaul @nathanbroon @rguha @jchodera @RSC_CICAG @WendyAnneWarr I guess it will be hard to compete with Wendy. Last month at #minicupLondon2018, I had to give up.. | |
| --> markussitzmann @nathanbroon @rguha @jchodera @RSC_CICAG @WendyAnneWarr Careful, Twitter might shut you down #IMadeTwitterThinkIAmABot :-) | |
| --> nathanbroon @markussitzmann @rguha @jchodera @RSC_CICAG @WendyAnneWarr What did I do? | |
| --> pwk2013 @nathanbroon @rguha @jchodera @RSC_CICAG @WendyAnneWarr You are are already lagging far behind and you will get lapped if you don't get a move on. | |
| --> nathanbroon @pwk2013 @rguha @jchodera @RSC_CICAG @WendyAnneWarr I will be out in force later | |
| --> Piman314 @nathanbroon @pwk2013 @rguha @jchodera @RSC_CICAG @WendyAnneWarr Hungover on day one? I think your self-appointed adversary would be disappointed! | |
| --> rguha @pwk2013 @nathanbroon @jchodera @RSC_CICAG @WendyAnneWarr Let the man fuel up! | |
| --> nathanbroon @rguha @pwk2013 @jchodera @RSC_CICAG @WendyAnneWarr I will make the next session. Painkillers are doing their job now. | |
| --> jchodera @nathanbroon @rguha @pwk2013 @RSC_CICAG @WendyAnneWarr You'll still beat me. I've been fighting the German train system all morning... | |
| --> nathanbroon @jchodera @rguha @pwk2013 @RSC_CICAG @WendyAnneWarr With a distinct lack of #traingin | |
| --> pwk2013 @jchodera @nathanbroon @rguha @RSC_CICAG @WendyAnneWarr #TopTravelTip When travelling in Germany, make a point of keeping your knees and (especially) your elbows bent at all times | |
| --> pwk2013 @rguha @nathanbroon @jchodera @RSC_CICAG @WendyAnneWarr I'm just providing him with some leadership | |
| AkiraAiren Off to #gcc2018mainz with @JochenSieg who will give a great talk about his evaluation of benchmark sets and current #validation strategies for #machinelearning in #drugdesign | |
| nathanbroon Off to my first German Conference on Chemoinformatics. Can’t believe I’ve never been to one before! #gcc2018mainz | |
| --> markussitzmann @nathanbroon I was there once ... 20 years ago (it was the precursor conference/workshop). Unfortunately I won’t make it this year either. Next year 🙂 | |
| --> nathanbroon @markussitzmann That’s a shame. Looking forward to it. Mainz, not so much… | |
| --> friedo91 @nathanbroon @markussitzmann At least the white wine esp. Riesling is quite good in this region ;) | |
| --> nathanbroon @friedo91 @markussitzmann Good point! | |
| --> jchodera @nathanbroon See you there! | |
| --> nathanbroon @jchodera Cool! | |
| --> rguha @nathanbroon @jchodera I guess I can expect excellent tweet coverage of the meeting then | |
| --> nathanbroon @rguha @jchodera I’m the roving reporter for the RSC at this one so you’ll see me tweeting @RSC_CICAG & @nathanbroon. My aim is to tweet more than @WendyAnneWarr this time! ☺️ #gcc2018mainz | |
| --> dgelemi @nathanbroon @rguha @jchodera @RSC_CICAG @WendyAnneWarr Are you going as well @baoilleach? Twitter coverage competition 😄 | |
| --> baoilleach @dgelemi @nathanbroon @rguha @jchodera @RSC_CICAG @WendyAnneWarr No. So you've a chance. ;-) | |
| --> WendyAnneWarr @baoilleach @dgelemi @nathanbroon @rguha @jchodera @RSC_CICAG Let battle commence😀 | |
| --> AkiraAiren @WendyAnneWarr @baoilleach @dgelemi @nathanbroon @rguha @jchodera @RSC_CICAG @nathanbroon have you already given up? | |
| --> nathanbroon @AkiraAiren @WendyAnneWarr @baoilleach @dgelemi @rguha @jchodera @RSC_CICAG Food hasn’t been served yet! | |
| --> GJPvWesten @nathanbroon @AkiraAiren @WendyAnneWarr @baoilleach @dgelemi @rguha @jchodera @RSC_CICAG @WendyAnneWarr is winning IMHO.. | |
| --> nathanbroon @GJPvWesten @AkiraAiren @WendyAnneWarr @baoilleach @dgelemi @rguha @jchodera @RSC_CICAG It’s a marathon, not a sprint. We’ll come back! ☺️ | |
| --> nathanbroon @GJPvWesten @AkiraAiren @WendyAnneWarr @baoilleach @dgelemi @rguha @jchodera @RSC_CICAG Oops, wrong account! | |
| --> RSC_CICAG @nathanbroon @AkiraAiren @WendyAnneWarr @baoilleach @dgelemi @rguha @jchodera What he said! | |
| --> AkiraAiren @nathanbroon @rguha @jchodera @RSC_CICAG @WendyAnneWarr Whoever looses has to buy a round of beer! (don't worry, German prices 😋) | |
| --> WendyAnneWarr @nathanbroon @rguha @jchodera @RSC_CICAG See you soon Nathan! | |
| --> MatthieuMontes @nathanbroon @BZdrazil @rguha @jchodera @RSC_CICAG @WendyAnneWarr Good luck, looks like a Hercules work | |
| --> CzodrowskiPaul @nathanbroon @rguha @jchodera @RSC_CICAG @WendyAnneWarr I guess it will be hard to compete with Wendy. Last month at #minicupLondon2018, I had to give up.. | |
| --> markussitzmann @nathanbroon @rguha @jchodera @RSC_CICAG @WendyAnneWarr Careful, Twitter might shut you down #IMadeTwitterThinkIAmABot :-) | |
| --> nathanbroon @markussitzmann @rguha @jchodera @RSC_CICAG @WendyAnneWarr What did I do? | |
| --> pwk2013 @nathanbroon @rguha @jchodera @RSC_CICAG @WendyAnneWarr You are are already lagging far behind and you will get lapped if you don't get a move on. | |
| --> nathanbroon @pwk2013 @rguha @jchodera @RSC_CICAG @WendyAnneWarr I will be out in force later | |
| --> Piman314 @nathanbroon @pwk2013 @rguha @jchodera @RSC_CICAG @WendyAnneWarr Hungover on day one? I think your self-appointed adversary would be disappointed! | |
| --> rguha @pwk2013 @nathanbroon @jchodera @RSC_CICAG @WendyAnneWarr Let the man fuel up! | |
| --> nathanbroon @rguha @pwk2013 @jchodera @RSC_CICAG @WendyAnneWarr I will make the next session. Painkillers are doing their job now. | |
| --> jchodera @nathanbroon @rguha @pwk2013 @RSC_CICAG @WendyAnneWarr You'll still beat me. I've been fighting the German train system all morning... | |
| --> nathanbroon @jchodera @rguha @pwk2013 @RSC_CICAG @WendyAnneWarr With a distinct lack of #traingin | |
| --> pwk2013 @jchodera @nathanbroon @rguha @RSC_CICAG @WendyAnneWarr #TopTravelTip When travelling in Germany, make a point of keeping your knees and (especially) your elbows bent at all times | |
| --> pwk2013 @rguha @nathanbroon @jchodera @RSC_CICAG @WendyAnneWarr I'm just providing him with some leadership | |
| --> griffen_ed @nathanbroon See you soon Nathan, it’s a great meeting, very astute audience, and easy to get to from Frankfurt. | |
| --> nathanbroon @griffen_ed Good stuff. See you here later. I’ve just arrived. | |
| --> GJPvWesten @nathanbroon Looks like a great crowd is joining... c u tomorrow! | |
| --> MatthieuMontes @nathanbroon Me too first attendance ☺️ | |
| --> nathanbroon @MatthieuMontes See you soon! | |
| --> MatthieuMontes @nathanbroon Yes! | |
| BioRadSpectra See the #BioRad presentation tomorrow "Impact of Stereochemistry on Sharing Chemical Structures" by Karl Nedwed at 4:55 pm, Lecture Hall E1+E2 at the German Conference on #Chemoinformatics. Learn More: https://t.co/Zam3i57Yvz #Chemistry #Cheminformatics #gcc2018mainz https://t.co/sw8zMsyN6q | |
| CzodrowskiPaul @dr_greg_landrum @knime Looking forward to it! | |
| Can you give a demo at the #gcc2018mainz? | |
| MarkSpectroBio See #BioRad at the German Conference on #Chemoinformatics next week featuring our #KnowItAll #Stereochemistry Interpretation Solutions. Learn More: https://t.co/52PQ7J9b0V #Chemistry #gcc2018mainz https://t.co/Vx6OXw2Eor | |
| BioRadSpectra See #BioRad at the German Conference on #Chemoinformatics next week featuring our #KnowItAll #Stereochemistry Interpretation Solutions. Learn More: https://t.co/CSkoTSlX5c #Chemistry #gcc2018mainz https://t.co/6LErg4G9mW |
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