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November 9, 2016 11:24
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Tweets from GCC 2016 Fulda
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| WendyAnneW #gcc2016Fulda Looking forward to GCC meeting on Sunday | |
| cdsouthan . @WendyAnneWarr #gcc2016Fulda Ich auch | |
| GDCh_CIC @dr_greg_landrum Hi Greg, we decided to take #gcc2016Fulda pls RT | |
| GDCh_CIC @WendyAnneWarr Hi Wendy, please use #gcc2016Fulda | |
| GDCh_CIC Follow the 12. German Conference on Chemoinformatics in Fulda, (GCC2016) via hashtag #gcc2016Fulda https://www.gdch.de/index.php?id=3089 … | |
| dr_greg_la [] #RDKitUGM2016 | |
| [] http://compchemkitchen.org/2016/10/25/cck-5-including-rdkit-workshop/ … | |
| [] Chemistry in @knime training at #gcc2016Fulda | |
| cdsouthan So #gcc2016Fulda it is then, might even pop a few comments myself https://twitter.com/GDCh_CIC/status/794126214227169281 … | |
| FOellien Just packing my backs for #gcc2016fulda * will meet the board at 7pm for dinner and last preparations | |
| cdsouthan Preview 4 #gcc2016Fulda (still editing if anyone wants to feed forward) Will the correct drugs please stand up? http://www.slideshare.net/cdsouthan/will-the-correct-drugs-please-stand-up-68239021 …pic.twitter.com/DmA9N9BOIk | |
| DrBostrom On my way to #gcc2016Fulda with a suitcase of #VRpic.twitter.com/DZj9EBsTP4 | |
| dr_greg_la And here we go! #gcc2016Fulda pic.twitter.com/Pp6a6L2yk3 | |
| dr_greg_la T minus 36 minutes and counting. | |
| @knime #gcc2016Fulda pic.twitter.com/cPGLjzbZhi | |
| Discngine #gcc2016fulda about to start in a few minutes. Excited already about the first talks! | |
| dr_greg_la Our workshop is done and now I can settle in and enjoy the rest of the meeting. #gcc2016Fulda | |
| WendyAnneW #gcc2016fulda First up Francesco Gervasio, expert on MD, from UCL London | |
| WendyAnneW #gcc2016fulda Gervasio cites Nat Chem Biol 2008 and Tsai & Nussinov PLoS Comp Biol 2014 on allosteric regulation | |
| WendyAnneW Gervasio MD publication JCTC 2014 10, 4169 #gcc2016fulda | |
| WendyAnneW #gcc2016fulda Gervauson outlines limiting factors in MD simulations | |
| WendyAnneW #gcc2016fulda | |
| Gervasio cites Shan et al JACS 2011 133 9181 and Buch et al  PNAS 2011 108 10184 | |
| WendyAnneW #gcc2016fulda Gervasio cites Papaleo Gervasio et al Chem Rev 2016; Laio et al 2008 100 020603; AccChem Res 20-15 48 277; Phys Rev let ??? | |
| WendyAnneW #gcc2016fulda Gervasio cites JACS 2005 127 9147 ; Rep Prog Phys .. sigh | |
| WendyAnneW #gcc2016fulda Gervasio JACS in press Oleinokovasas (?? sorry) in press. | |
| WendyAnneW #gcc2016fulda My apologies to Francesco Gervasio. Internet making it | |
| impossible to tweet properly. Now, long MD with different FFs | |
| WendyAnneW #gcc2016fulda Gervasio implemented a new HREX SWISH (Sampling water | |
| interfaces thru scaled Hamiltionians) | |
| Discngine #gcc2016fulda francesco gervasio. What about mixed solvent simulations by Barril group for finding cryptic pockets? | |
| WendyAnneW @Discngine #gcc2016fulda. Thanks for joining in. I am frustrated. Only slow text tweets possible | |
| WendyAnneW #gcc2016fulda Gervasio answers questions | |
| WendyAnneW #gcc2016fulda Next up Prof. Val Gillet of Sheffield Uni on de novo design | |
| dr_greg_la A historic event: Val Gillet's first GCC meeting and presentation. De novo design and why it's hard. | |
| #gcc2016fulda | |
| WendyAnneW #gcc2016fulda Why de novo design is hard. JCAMD and JCIM refs. JCIM 2012 is not vol 50? | |
| WendyAnneW #gcc2016fulda Progress eg synthetic accessibility WIREs Comp Mol Sci 2011 1 742; JCICS 1998 38 511 | |
| nouleho #gcc2016fulda pic.twitter.com/bNM5q8ufLb | |
| WendyAnneW #gcc2016fulda Gillet More progress. Reactn based de novo design SYNOPSYS and DOGS. | |
| WendyAnneW #gcc2016fulda Gillet Excellent review Schneider et al 2016 59 4077 | |
| WendyAnneW #gcc2016fulda JCIM 2012 52 1167 bioactively relevant space constructed DOGS | |
| WendyAnneW #gcc2016fulda Schneider JMC reveiw mentions NextMove text mining work | |
| WendyAnneW #gcc2016fulda Gillet's reaction vector approach . React vectors described by Schneider in JCIM 2015 55 39 | |
| WendyAnneW #gcc2016fulda Gillet Reacnt vectors similar to Ugi's work many years ago | |
| WendyAnneW #gcc2016fulda Gilet uses modified atom pairs to define reaction more precisely | |
| WendyAnneW #gcc2016fulda Gillet first approach was brute force atom by atom | |
| WendyAnneW #gcc2016fulda Gillet and Bodkin ref - slide off screen too quickly | |
| GDCh_CIC 12. German Conference on Chemoinformatics, 6-8 November 2016 in Fulda http://lanyrd.com/2016/gcc2016fulda/ … via @lanyrd #gcc2016fulda | |
| WendyAnneW #gcc2016fulda In that work of Gillet's, more than 50% reproduced successfully | |
| WendyAnneW #gcc2016fulda Gillet next approach: store vectors as SQL database | |
| WendyAnneW #gcc2016fulda Gillet MOO design workflow shown. Implemented in KNIME. Easy to swap scoring functns in and out | |
| WendyAnneW #gcc2016fulda Gillet. Dual ion channel inhibitor design. Eg one is pure QSAR driven. | |
| WendyAnneW #gcc2016fulda Gillet eg 2 (Antipsychotics) uses mol sim + QSAR | |
| WendyAnneW #gcc2016fulda Eg 2. Gillet piperidine starting material. | |
| WendyAnneW #gcc2016fulda Gillet eg3 (CDK2) to try out out scaffold hopping.1H1S to 4LYN | |
| WendyAnneW #gcc2016fulda Gillet shows extending to hinge. | |
| WendyAnneW #gcc2016fulda Gillet selected 10 from top scoring. Then full enumeration. | |
| WendyAnneW #gcc2016fulda Gillet extending to the polar socket. | |
| WendyAnneW #gcc2016fulda Gillet changes tack to work she is doing woth Unilever on recovery from biomasses | |
| Discngine #gcc2016fulda very interesting talk by val Gillet. How to choose the correct starting material for de novo design? | |
| WendyAnneW #gcc2016fulda Gillet. Previous biomass approaches failed at final hurdle. | |
| WendyAnneW #gcc2016fulda Gillet uses genetic programming this time. Can grow trees up to depth of 6. Construct the mols represented by a tree & score | |
| WendyAnneW #gcc2016fulda Gillet MOST for evolving new structures. Genetic operators | |
| outlined. | |
| WendyAnneW #gcc2016fulda (Sigh. Sick of getting “internal server errorâ€.) Gillet. Scores dev internally by Unilever | |
| WendyAnneW #gcc2016fulda Gillet. Design of surfactants. IKMS flowchart shown | |
| WendyAnneW #gcc2016fulda Gillet.Scoring is still tricky but human-guided de novo design is | |
| now important part of drug design process. | |
| WendyAnneW #gcc2016fulda nextr up Anne Mai Wassermann now at MSD Boston but was at Novartis. | |
| WendyAnneW #gcc2016fulda Wassermann explains activity cliffs | |
| WendyAnneW #gcc2016fulda Wassermann rethinking mol sim cites Paull et al J Nat Cancer Inst 1989 14 1088 | |
| WendyAnneW #gcc2016fulda Wassermann on multiparametric scoring; transcriptional profiling (connectovity map) signature for small mols | |
| FOellien Setup a Twubs page for #gcc2016Fulda http://twubs.com/gcc2016Fulda | |
| WendyAnneW #gcc2016fulda Wassermann. L1000 from Broad Inst is now commercialized. Using it in MoA hypoth, & in bucketing cmpds & in promisicuity asses | |
| Discngine #gcc2016fulda Wassermann hts fingerprints had more impact than gene expression fp's or hcs fp's | |
| WendyAnneW #gcc2016fulda Wassermann HCS fingerprints. In past, lots of HTS data used in HTS fingerprints. Sparse matrix and Z scores. | |
| WendyAnneW #gcc2016fulda Wassermann et al ACS Chem Biol 2014 9 1622. HTSFP target prediction | |
| WendyAnneW #gcc2016fulda Wassermann. That method worked better than chem descriptors for natural prods (but not in all cases). | |
| WendyAnneW #gcc2016fulda Wassermann. Now with faster connection I can do pix. pic.twitter.com/TjwWmJ6VfR | |
| WendyAnneW #gcc2016fulda Wassermann. Now with HTS fps, new targets for old | |
| drugs & scaffold hopping poss. Expand for hits with unknown struct | |
| WendyAnneW #gcc2016fulda Only applicable if biol activity is available. So combine chem | |
| and biol activity in scaffold hopping for nat prods. | |
| WendyAnneW #gcc2016fulda Wassermann. Frequent hitters can be eliminated. | |
| DFourches Excellent talk by Ann Wassermann on biological descriptors for molecular similarity, prioritization, and diversification #gcc2016fulda | |
| WendyAnneW #gcc2016fulda Petrone et al DDT 2013 18 674. Biodiversity based design | |
| WendyAnneW #gcc2016fulda Wasermann. And then a second approach tried. High hit rates, but... Nat Chem Biol 2015 11 958 | |
| egonwillig but don't wonder if bioactivities then are diverse... (think Broad's CMap but many others too) #gcc2016fulda https://twitter.com/WendyAnneWarr/status/795276337569087488 … | |
| WendyAnneW #gcc2016fulda Wassermann. Snag. Inactive compounds are not in dataset. Method to find out how many inactives there are | |
| WendyAnneW #gcc2016fulda Wassermann. And so on to her well known work on Dark Chemical Matter. | |
| WendyAnneW #gcc2016fulda Wassermann shows property differences between active and dark compounds. Structurally they are not very dissimilar. | |
| WendyAnneW #gcc2016fulda Wassermann. Analysis to see which are likely to be active in future. | |
| jchodera Follow #gcc2016fulda for news from the 12th German Conference on Cheminformatics for some fun weekend #compchem https://www.gdch.de/index.php?id=3089 … | |
| DFourches #gcc2016fulda Wassermann on exploring Dark Chemical Matter @nchembio DCM compounds tend to be hyper selective if later found active | |
| WendyAnneW #gcc2016fulda Wassermann then looked at going beyond the traditional target space. | |
| DFourches #gcc2016fulda Wassermann prioritized DCM compounds in the 1000 gene HT screening platform => unique profiles for these compounds | |
| WendyAnneW #gcc2016fulda Afternoon coffer break Jonas Bostrum @DrBostrom of AZ | |
| nouleho #gcc2016fulda the cool in drug discovery Jonas Boström | |
| WendyAnneW #gcc2016fulda @DrBostrom MolecularRift is not a visualizer. It is a virtual reality experience for drug designer | |
| nouleho A virtual reality can be real! #gcc2016fulda | |
| WendyAnneW #gcc2016fulda New netwk connection. Let's try pix. First Thomas Engel who did intro pic.twitter.com/IOdF3DSAm9 | |
| WendyAnneW #gcc2016fulda @DrBostrom does demo of virtual reality. Hilarious. Shame I can’t | |
| show you | |
| WendyAnneW #gcc2016fulda @DrBostrom CADD Using data to find patterns, and shape and electrostatics/docking.Mols are 3D objects. | |
| WendyAnneW #gcc2016fulda @DrBostrom Rasmol VIDA Pymol all did visualizn. Now JMol Astex Viewer etc | |
| WendyAnneW #gcc2016fulda Gesture-based interaction @DrBostrom 1st used goggles & | |
| MS Kinect. 2nd version uses Leap Motion sensor & bluetooth | |
| WendyAnneW #gcc2016fulda @DrBostrom Graphical representations built from scratch using | |
| game-engine Unity. In game menu shown | |
| WendyAnneW #gcc2016fulda @DrBostrom poor man's augmented reality because MS stuff very expensive | |
| WendyAnneW #gcc2016fulda @DrBostrom New experience. From ball and stick to this. Compare how Facetime Skype have changed the way we do things | |
| WendyAnneW #gcc2016fulda @DrBostrom In focus groups no one experienced motion sickness | |
| WendyAnneW #gcc2016fulda @DrBostrom King and Queen of Sweden, VP of AZ, Sports minister of Chile were invited to see this | |
| WendyAnneW #gcc2016fulda @DrBostrom Published in Future Med Chem & JCIM. Code on github. | |
| nouleho You've got 3 minutes .... #gcc2016fulda pic.twitter.com/Mhsi5teHbS | |
| WendyAnneW #gcc2016fulda @DrBostrom Segways and 4k Blu-ray led to better things | |
| WendyAnneW #gcc2016fulda @DrBostrom Important variables. Affordable and accessible. Comfortable Timely Quality | |
| WendyAnneW #gcc2016fulda @DrBostrom MolecularRift meets the requirements but you need a pretty good laptop and it is a bit pricey. You MUST see it. | |
| WendyAnneW #gcc2016fulda @DrBostrom VR will take off with smartphones. VR is great for lots of things | |
| FOellien Jonas Boström on MolecularRift at #gcc2016fulda https://twitter.com/DrBostrom/status/703348949051187200 … | |
| WendyAnneW #gcc2016fulda @DrBostrom has started a company EduChemVR | |
| DFourches #gcc2016fulda VR software to visualize chemicals; @DrBostrom about using VR for teaching purposes and makes chemistry cool again ... | |
| WendyAnneW #gcc2016fulda @DrBostrom This talk was quite something! | |
| WendyAnneW #gcc2016fulda @DrBostrom We resist; we accept; we expect | |
| WendyAnneW #gcc2016fulda second speaker was Francesco Gervasio pic.twitter.com/AYU5Nrf73E | |
| nouleho How humans work : | |
| 1. We resist | |
| 2.We accept | |
| 3. We expect | |
| Where are you ? V R u? | |
| Virtual reality | |
| Thanks Jonas Boström | |
| #gcc2016fulda | |
| FOellien @DrBostrom Nice talk. Remembered me on my PhD thesis working on VRML visualizations in #Chemistry #gcc2016fulda | |
| WendyAnneW #gcc2016fulda Next up Oliver Koch. Protein and ligand building blocks | |
| GDCh_CIC Shown at #gcc2016fulda https://twitter.com/EduChemVR/status/790104200164306944 … | |
| DFourches #gcc2016fulda @DrBostrom we also develop/use virtual/augmented reality tools for visualizing chemicals at @NCStatepic.twitter.com/CFhvjxXz0h | |
| DFourches #gcc2016fulda fully agree with @DrBostrom about the potential of VR for drug discovery researchers and teaching purposes - great talk! | |
| WendyAnneW #gcc2016fulda Val Gillet... pic.twitter.com/PR3S4sbKR0 | |
| WendyAnneW #gcc2016fulda Oliver Koch. Future Med Chem 2011 3 699. Bioiorg Med Chem | |
| Lett 2015 25(6) 1163 | |
| WendyAnneW #gcc2016fulda Oliver Koch uses ligand sensing core approach. His latest | |
| paper JMC 2016 59 4121 | |
| WendyAnneW #gcc2016fulda Schaefer Koch et al Scaffold Hunter manuscript submitted | |
| FOellien Oliver Koch, Dortmund presents ScaffoldHunter http://scaffoldhunter.sourceforge.net @ #gcc2016fulda | |
| WendyAnneW #gcc2016fulda Koch. Brinkjost will give research telegram tomorrow | |
| WendyAnneW #gcc2016fulda Koch. Proof of concept with DNA polymerases | |
| GDCh_CIC @nathanbroon And we have to "work" at #gcc2016fulda ^^ | |
| WendyAnneW #gcc2016fulda catching up with some pix. Anne Mai Wassermann pic.twitter.com/lWP0ytqmIa | |
| WendyAnneW #gcc2016fulda Last speaker of day Simone Fulle, BioMed X Innovation Center | |
| Heidelberg. | |
| WendyAnneW #gcc2016fulda Simome Fulle Kinome-wide off-target prediction by mining structural & profiling data | |
| WendyAnneW #gcc2016fulda Fulle Large fraction of essential cancer kinome is still largely | |
| unexplored Fedorov Nat Chem Biol 2010 | |
| WendyAnneW #gcc2016fulda @SiFulle KinSpectrum tool to predict acty profiles and cmpd selectivity by machine learning | |
| nouleho #gcc2016fulda Large fraction of essential cancer kinome is still largely unexplored | |
| WendyAnneW #gcc2016fulda Fulle. @SiFulle Methods. Cmpd fps. Nearest neighbor. Random Forest and balancing. 5fold X validation. | |
| WendyAnneW #gcc2016fulda @SiFulle Obviously the more data the better. High quality models are distributed across kinome tree | |
| WendyAnneW #gcc2016fulda @SiFulle Models trained on proprietary data are more robust and applicable on larger chemical space | |
| DFourches #gcc2016fulda talk by S.Fulle BioMed - QSAR models to forecast kinase binding profile of chemicals to better select the most selective ones | |
| WendyAnneW #gcc2016fulda @SiFulle also cites PetroneACs Chem Biol paper re bioactivity fps. These boost her results | |
| DFourches #gcc2016fulda best models to predict kinase profiles of chemicals are using BOTH computed structural and measured biological descriptors | |
| WendyAnneW #gcc2016fulda @SiFulle To get selectivity, shape and target specifc interactions the most promising strategy Volkamer Fulle et al JCIM 2016 | |
| WendyAnneW #gcc2016fulda @SiFulle Validation results of volume grids for MAP kinasespic.twitter.com/8JGIoVXcZf | |
| WendyAnneW #gcc2016fulda @SiFulle validation results of energy grids: more info on poster #56 by Sameh Eidpic.twitter.com/srjvipuocJ | |
| dr_greg_la @SiFulle Have you looked at using both chemical- and bio-fingerprints to build models? http://pubs.acs.org/doi/abs/10.1021/ci500190p … #gcc2016fulda | |
| WendyAnneW #gcc2016fulda OK, it's too late but this was Oliver Koch pic.twitter.com/0AbD5IIWWF | |
| WendyAnneW #gcc2016fulda Another pic of Oliver Koch now connection working well :-) pic.twitter.com/43HIsL0LPh | |
| Discngine #gcc2016fulda Tim translating the art of beer brewing pic.twitter.com/ou3Dbt8vaA | |
| Discngine #gcc2016fulda attentive audience down in the cellar pic.twitter.com/RUOUvT2Jug | |
| benjaminme #gcc2016fulda looks pretty amazing so far. Have fun guys and keep us posted! | |
| GDCh_CIC 2nd day at #gcc2016fulda, starting with software session 1, G. Stahl @OpenEyeSoftware | |
| FOellien #gcc2016fulda Stahl @OpenEyeSoftware Growing ligands where only water has gone before... | |
| FOellien #SZMAP (http://www.eyesopen.com/szmap ) indicates positive/negative effects of atoms in structures by spheres #gcc2016fulda | |
| WendyAnneW #gcc2016fulda Stahl. Got up early to tweet this talk but (fast) hotel network down. Frank Oellien has wireless. It is up to him. | |
| FOellien @OpenEyeSoftware water propensity (SZMAP) and fragment replacement (BROOD) may help designers in discovery #gcc2016fulda | |
| GDCh_CIC @cressetgroup on 3D-RISM at #gcc2016Fulda effects on improved electrostatic models | |
| WendyAnneW #gcc2016fulda Stahl. No magic bullets but SZMAP http://www.eyesopen.com/szmap and BROOD http://www.eyesopen.com/brood may provide some help. | |
| GDCh_CIC Paolo Tosco @cressetgroup #gcc2016Fulda | |
| WendyAnneW #gcc2016fulda Paolo Tosco of Cresset @cressetgroup on effects on 3D-RISM of improved electrostatics models. | |
| WendyAnneW #gcc2016fulda Stahl cited DDT 2015 20 1104 [previous talk] | |
| WendyAnneW #gcc2016fulda Can't find anything about RISM on @cressetgroup website http://www.cresset-group.com/category/blog/science/ … | |
| WendyAnneW #gcc2016fulda Tosco. Detailed electrostatics from XED. http://www.cresset-group.com/?s=XED+force+field … XED force field @cressetgroup | |
| WendyAnneW #gcc2016fulda Usually AMBER is used with 3D-RISM. Tosco @cressetgroup compared XED and AMBER | |
| WendyAnneW #gcc2016fulda Tosco @cressetgroup also compared XED with GASP | |
| WendyAnneW #gcc2016fulda Tosco. @cressetgroup now discusses XED or AMBER and waters | |
| WendyAnneW #gcc2016fulda Tosco. @cressetgroup Article in Quantum Chemistry. Sorry, can't read ref in small print. Water interaction energies | |
| FOellien I cannot believe it. Snow is falling at #gcc2016fulda | |
| WendyAnneW #gcc2016fulda Tosco @cressetgroup thanks Skylaris & Phipps at Southamptonpic.twitter.com/YPjAuciqgG | |
| WendyAnneW #gcc2016fulda Beer talk last night. Tim Clark translates pic.twitter.com/dvNJGnYPNA | |
| FOellien @ChemConnector Tony will present first (?) time his new Comp Tox activities at @EPA to the #European/#German community #gcc2016fulda | |
| WendyAnneW #gcc2016fulda Beer copper last night pic.twitter.com/InKs5nJgdG | |
| WendyAnneW #gcc2016fulda Now Tony Williams of EPA on public access to data. | |
| dr_greg_la Today's scientific program kicks off with a presentation from @ChemConnector #gcc2016fulda | |
| WendyAnneW #gcc2016fulda Williams at Nat Center for Compuational Toxicology (NCCT). 10K chemicals in commerce need testing. TSCA has 10s of thousands | |
| FOellien Computational Toxicology Data by @EPAresearch is open data and can be downloaded #gcc2016fulda #opendata #openaccess | |
| WendyAnneW #gcc2016fulda Williams. NCCT produces open data. ToxCast bioassay. Pred models built . | |
| FOellien @EPA generates high-throughput bioactivity data to identify toxic compounds, high-throughput measurements of exposure #gcc2016fulda | |
| WendyAnneW #gcc2016fulda Williams @ChemConnector NCCT works on both hazard and exposure. | |
| WendyAnneW #gcc2016fulda Wilalimas @ChemConnector aggreg comp toxicol resource https://actor.epa.gov/actor and https://actor.eps.gov/cpcat | |
| GDCh_CIC presented #gcc2016fulda https://twitter.com/FOellien/status/795540506340184064 … | |
| DFourches #gcc2016fulda @ChemConnector describes the NCCT dashboard, highlights the importance of exposure in predicting chemical induced toxicity | |
| GDCh_CIC @ChemConnector @EPAresearch has online Dashboards that are publicly accessible e.g. ACToR https://actor.epa.gov/actor #gcc2016fulda | |
| WendyAnneW #gcc2016fulda Williams @ChemConnector And http://actor.epa.gov/dashboard . New architecture needed for these and other resources. | |
| WendyAnneW #gcc2016fulda Williams @ChemConnector pointed out that CAS RNs are non-ideal | |
| WendyAnneW #gcc2016fulda Williams @ChemConnector https://comptox.epa.gov | |
| FOellien Most recent @EPAresearch Dashboard https://comptox.epa.gov #gcc2016fulda #computational #toxicology | |
| WendyAnneW #gcc2016fulda Williams. @ChemConnector 15 years of data. CAS RN mapping to structure carefully done | |
| WendyAnneW #gcc2016fulda EPO mostly uses CAS RNs and names but Williams wants to make sure structure InChI etc are OK. Also doing physchem props | |
| GDCh_CIC The well-known Internat. Conf. on Chemical Structures (ICCS, Noordwijkerhout) will not be hold in 2017! We shift to 2018 #gcc2016fulda | |
| WendyAnneW #gcc2016fulda Williams @chemcon You can download Excel sheets, SDfiles etc. | |
| WendyAnneW #gcc2016fulda Williams @ChemConnector NCCT is developing predictive models | |
| WendyAnneW #gcc2016fulda Williams @ChemConnector Public data must be curated prior to modeling | |
| GDCh_CIC @EPA ToxCast HTS in vitro data to build NCCT models, all public data has been checked and curated! #gcc2016fulda | |
| FOellien @ChemConnector : Public data should be curated before used in models #gcc2016fulda | |
| WendyAnneW #gcc2016fulda Williams @ChemConnector shows probs from his 15K logP datasetpic.twitter.com/C66toVz2w1 | |
| FOellien @EPA uses @knime workflows to validate datasets #gcc2016fulda | |
| DFourches #gcc2016fulda Chemical data curation... very very important indeed prior to QSAR Modeling http://pubs.acs.org/doi/abs/10.1021/acs.jcim.6b00129 … | |
| WendyAnneW #gcc2016fulda Williams @ChemConnector Making "QSAR-ready" filespic.twitter.com/ck8lUQSDiM | |
| WendyAnneW #gcc2016fulda Williams @ChemConnector Available models from ACD/Labs, OCHEM, EPA T.E.S.T | |
| nathanbroo Pleased to hear it is running in 2018, if not 2017. #RealTimeChem #CompChem #gcc2016fulda https://twitter.com/GDCh_CIC/status/795542631493304320 … | |
| WendyAnneW #gcc2016fulda Williams @ChemConnector Interesting how few people in audience are using these websites, data, models | |
| WendyAnneW #gcc2016fulda Williams @ChemConnector Full transparency for each (pre-)predition | |
| DFourches #gcc2016fulda @ChemConnector Curation/Prediction confidence level based on neighborhood analysis. More on this in http://pubs.acs.org/doi/abs/10.1021/acs.jcim.6b00129 … | |
| WendyAnneW #gcc2016fulda Williams @ChemConnector There is so much going on in US gov and there are many free databases elsewhere. NCCT is doing links | |
| WendyAnneW #gcc2016fulda Williams @ChemConnector Over a million synonyms collected, for example | |
| WendyAnneW #gcc2016fulda Williams @ChemConnector Bioassay and ToxCast screening data together. Exposure data. Link to PubChem. You can get all this | |
| WendyAnneW #gcc2016fulda Williams @ChemConnector One application of the dashboard: Targeted analysis and Suspect Screening analysis. | |
| WendyAnneW #gcc2016fulda Williams @ChemConnector His work published in Environmental International (ref?) | |
| DFourches #gcc2016fulda @ChemConnector presents the Expocast, i.e., data on exposure profiles for various chemicals. This is important for modeling. | |
| WendyAnneW #gcc2016fulda Williams @ChemConnector application. Chemicals found in households, ChemSpider and his dashboard | |
| WendyAnneW #gcc2016fulda Williams @ChemConnector lists LOTS of work in progress | |
| WendyAnneW #gcc2016fulda Marton Vass of VU Uni Amsterdam on 3D-e-Chem | |
| GDCh_CIC Now, Marton Vass on 3D-e-Chem - an integrated cheminformatics platform @eScienceCenter #gcc2016fulda | |
| WendyAnneW #gcc2016fulda Gunther Stahl, I'm sorry Internet access failed during your talk pic.twitter.com/Z5xv0nuy5m | |
| FOellien #gcc2016fulda 3D-e-Chem is available as virtual machine containing everything - data and apps http://3d-e-chem.github.io/Â | |
| WendyAnneW #gcc2016fulda Stahl ... so I took two pix later pic.twitter.com/wXSGaV315x | |
| WendyAnneW #gcc2016fulda Marton Vass lists resources in the 3D-e-Chem virtual machine (available on github) | |
| FOellien GPCRdb access and Integration in 3D-e-Chem via @knime Workflows #gcc2016fulda e.g. GPCR mutation data mapping | |
| WendyAnneW #gcc2016fulda Vass 3D-e-Chem gives GPCR mutation data mapping example | |
| WendyAnneW #gcc2016fulda Vass 3D-e-Chem For this work manuscript is in preparation | |
| WendyAnneW #gcc2016fulda Vass 3D-e-Chem Also Curr Opin Phamacol 2016 30 59 | |
| WendyAnneW #gcc2016fulda Vass 3D-e-Chem KNIME nodes: GPCRdb, KLIFS, KRIPOdb, ss-TEA, SyGMa. and many workflows | |
| FOellien #gcc2016fulda Vass http://www.sciencedirect.com/science/article/pii/S1471489216300674 … | |
| WendyAnneW #gcc2016fulda Vass 3D-e-Chem Another case study is GPCR-kinase cross-reactivity prediction (MS in prep) | |
| WendyAnneW #gcc2016fulda Vass 3D-e-Chem https//github.com/3D-e-Chem/ | |
| FOellien @vtvrkn @GJPvWesten We are just attending at #gcc2016Fulda Maybe you like to attend via Twitter ;-) | |
| WendyAnneW #gcc2016fulda Vass 3D-e-Chem has published GPCR work in ACS Med Chem Lett 2014, 5, 1010 @ACSMedChemLett Another MS now in prep | |
| WendyAnneW #gcc2016fulda Vass 3D-e-Chem. GPCRdb and KLIFS have been published in Nucleic Acids Res. | |
| WendyAnneW #gcc2016fulda Matthias Hennemann of Erlangen on new dimensions in quantum chemical molecular modeling | |
| GDCh_CIC EMPIRE: New dimensions for quantum-chemical molecular modelling M. Hennemann, Erlangen, #gcc2016fulda | |
| WendyAnneW #gcc2016fulda Matthias Hennemann of Erlangen Calcs on v large systems (mol electronics etc.) require semi-empirical MO theory | |
| WendyAnneW #gcc2016fulda Matthias Hennemann of Erlangen J Mol Model 2104 20 2331 EMPIRE pic.twitter.com/7qG0SyrEdm | |
| WendyAnneW #gcc2016fulda Matthias Hennemann of Erlangen typo: J Mol Model 2014 20 2331 of course pic.twitter.com/yJlEW7VtYb | |
| WendyAnneW #gcc2016fulda Matthias Hennemann of Erlangen pic.twitter.com/kgrWnyoNI0 | |
| WendyAnneW #gcc2016fulda Matthias Hennemann of Erlangen presents EMPIRE benchmarking results | |
| WendyAnneW #gcc2016fulda Matthias Hennemann of Erlangen Does not scale well. Mol. with 105,456 atoms needs 192 nodes. Optimization discussed | |
| WendyAnneW #gcc2016fulda Matthias Hennemann of Erlangen J Mol Model 2015 21 144. Periodic boundary conditions in EMPIRE | |
| WendyAnneW #gcc2016fulda Matthias Rarey chairing pic.twitter.com/pvtZjQ6bMk | |
| WendyAnneW #gcc2016fulda Re earlier @cressetgroup talk. Seehttp://www.cresset-group.com/2016/10/progress-in-structure-based-design-at-cresset/ … | |
| WendyAnneW #gcc2016fulda Hennemann J Mol Model 2014 20 2159 EMPIRE vs MoZyme | |
| t_s_instit #gcc2016fulda Williams. NCCT produces Taylor Swift. ToxCast bioassay. Pred models built . | |
| WendyAnneW #gcc2016fulda Stefan Pfeffer substitutes for Prof. Foerster (Martinsried) on cryoelectron micrsoy in structural biology | |
| WendyAnneW #gcc2016fulda Pfeffer: the resolution revolution in cryo-EM | |
| FOellien One of my personal highlights at #gcc2016fulda looking forward for the cryo-EM talk by Förster @maxplanckpress | |
| dr_greg_la Stefan Pfeffer on cryo-EM and the "resolution revolution". #gcc2016Fulda | |
| WendyAnneW #gcc2016fulda Pfeffer cites Kuehlbrandt in Science 2014 | |
| DrBostrom Teleport yourself into a protein using @molecularrift is in the corner, next to the coffee machine #gcc2016fulda pic.twitter.com/gaq2FofwgT | |
| WendyAnneW #gcc2016fulda Pfeffer first discusses protein biogenesis pic.twitter.com/asW1zXK8qr | |
| egonwillig important breakthrough! besides structures of otherwise hard to determine proteins, I expect we will also learn about PTMs? #gcc2016Fulda https://twitter.com/dr_greg_landrum/status/795569308604698624 … | |
| WendyAnneW #gcc2016fulda Pfeffer shows CET of frozen hydraed samples pic.twitter.com/ANlgupYlyx | |
| WendyAnneW #gcc2016fulda Pfeffer shows movie re sampling of oriental space pic.twitter.com/hUnN0W5hVU | |
| WendyAnneW #gcc2016fulda Pfeffer et al. papers in Structure 2012 and Nat Comm 2014, 2015 | |
| WendyAnneW #gcc2016fulda Those Pfeffer pubs address the ER-associated ribosome | |
| FOellien #gcc2016fulda Pfeffer et al ER-associated ribosome @NatureComms 2014 and 2015 | |
| WendyAnneW #gcc2016fulda Pfeffer CET raw data requires 4.3Tb. In all you need 8.2Tb | |
| WendyAnneW #gcc2016fulda Pfeffer...and 88K cpu hours | |
| dr_greg_la @dr_greg_landrum Now we move onto the data an computational requirements. One study: 8.2TB, 88K CPU hours. Scary stuff. | |
| #gcc2016Fulda | |
| WendyAnneW #gcc2016fulda Focused ion beam (FIB) milling renders cells accessible. See also Mahamid et al in Science 2016 | |
| WendyAnneW #gcc2016fulda Pfeffer shows two translation machineries present in the cell. see Amunts et al Scince 2015 | |
| FOellien #gcc2016fulda Pfeffer, Mitoribosomes can be clearly discerned in mitochondria via #PTM | |
| WendyAnneW #gcc2016fulda Pfeffer. Mitoribosomes clearly discerned in mitochondria. They reside in immediate proximity to the inner membrane | |
| WendyAnneW #gcc2016fulda Pfeffer Nat Comm 2015 structure of membrane-bound mitoribosome | |
| WendyAnneW #gcc2016fulda Pfeffer discusses protein degradation in 2nd half of his talk | |
| WendyAnneW #gcc2016fulda Pfeffer shows struct organization of the 26S proteasome, then movie of his struct optimization. Images aligned and averaged | |
| FOellien #gcc2016fulda Pfeffer organization of the mitochondrial translation machinery studied in situ by cryo tomography pic.twitter.com/e3E50HsT7K | |
| WendyAnneW #gcc2016fulda Pfeffer cites Schweitzer et al PNAS 2016 | |
| pschmidtke #gcc2016fulda really impressive and cool talk by Pfeffer on cryo em | |
| WendyAnneW #gcc2016fulda Pfeffer For this example 73.2 Tb but only 30.7K cpu hours needed | |
| FOellien #gcc2016fulda Pfeffer, data management of cryo-EM single particle analysis: 73.2 TB disc space, 30.700 CPU hours | |
| dr_greg_la @dr_greg_landrum and the proteasome study: 73.2TB, but it was "fast" at only 30.7K CPU hours | |
| #gcc2016Fulda | |
| WendyAnneW #gcc2016fulda Pfeffer presents a molecular census of the proteasome in situ | |
| FOellien #gcc2016fulda Pfeffer Mahamid et al in @sciencemagazine http://science.sciencemag.org/content/351/6276/969.long … | |
| FOellien #gcc2016fulda see also http://www.biochem.mpg.de/5269072/20160226_Mahamid_Baumeister … | |
| WendyAnneW #gcc2016fulda Next up Peter Schmidtke of @Discngine on practices in SBDD | |
| GDCh_CIC Next #gcc2016fulda speaker in the hot topics session is Peter Schmidtke @Discngine #SBDD A huge waste of money? | |
| WendyAnneW #gcc2016fulda Schmidtke Stevens in Drug Discov. World Summer 2003, 4, 35 on SBDD costs. No survey since so Schmidkte asked CRO to estimate. | |
| WendyAnneW #gcc2016fulda Schmidtke. SBDD probably costs 3-4 times less now. And lots of cos doing Xal structs now | |
| FOellien #gcc2016fulda @Discngine 83% of pharma companies produce more than 100 protein structures per year spending >100M Euro per year | |
| WendyAnneW #gcc2016fulda Schmidtke . 25-100% of small cos and about 50% of big pharma projects benefit from SBDD. | |
| nouleho #gcc2016fulda 83% of companies produce more than 100 structures per year . Peter Schmidtke | |
| WendyAnneW #gcc2016fulda Schmidtke. 50% cost reduction in drug filing if SBDD used. | |
| WendyAnneW #gcc2016fulda Schmidtke. 100 million euros is still a lot of money... | |
| WendyAnneW #gcc2016fulda Schmidtke presents hidden value in new GPCR project pic.twitter.com/w46ZnH4wpE | |
| GDCh_CIC Peter Schmidtke @Discngine at #gcc2016fulda 12. German Conference on Chemoinformatics #cheminf #compchemhttps://twitter.com/WendyAnneWarr/status/795581123283787776 … | |
| GDCh_CIC Schmidtke SBDD hope & perspectives: SIFTs CREDO, 3D-e-Chem, ASCONA, Proteome, etc #gcc2016fulda | |
| WendyAnneW #gcc2016fulda Schmidtke. There is hope. PDB restructured. Uniprot's SIFTs. CREDO. 3d-e-Chem. ASCONA. Proteome. Binding site comparison algs | |
| GDCh_CIC I just became a member of the #gcc2016Fulda Twub. For live tweets, photos, videos and more, check out http://twubs.com/gcc2016Fulda | |
| WendyAnneW #gcc2016fulda Schmidtke. Prolix, FOCUS, Proasis, CSD CrossMiner, PSILO, PLDB | |
| GDCh_CIC Wondering why our @Twubs #gcc2016Fulda chat will not be updated? | |
| WendyAnneW #gcc2016fulda Schmidtke concludes that we are NOT wasting a huge amount of resources but we ARE missing opportunities | |
| nouleho Think twice, next time you save 30k€ structure in a project folder. #gcc2016fulda | |
| FOellien #gcc2016fulda Schmidtke: "Think twice, next time you save a 30k$ structure in a project folder!" | |
| ChemConnec The slide deck I gave at the #gcc2016fulda meeting in Germany today is available online now at http://www.slideshare.net/AntonyWilliams/delivering-the-benefits-of-chemicalbiological-integration-in-computational-toxicology-at-the-epa-68316145 … | |
| WendyAnneW #gcc2016fulda Stefan Guessregen of Sanofi chairing. Schmidtke takes questions pic.twitter.com/vgSpbvrUeM | |
| WendyAnneW #gcc2016fulda Last before lunch, Chris Southan of IUPHAR/BPS. Will correct drugs please stand up.http://www.slideshare.net/cdsouthan/will-the-correct-drugs-please-stand-up-68239021?qid=7e9e930c-6f25-4ebd-a6b5-4d91c81ddb50&v=&b=&from_search=2 … | |
| GDCh_CIC Next #gcc2016fulda speaker is @cdsouthan Will the correct drugs please stand up?http://www.slideshare.net/cdsouthan/will-the-correct-drugs-please-stand-up-68239021 … | |
| nouleho #gcc2016fulda Will the correct drugs please stand up ? By Chris Southan. pic.twitter.com/V0K2gx6U9s | |
| WendyAnneW #gcc2016fulda Chris Southan @cdsouthanpic.twitter.com/lYYTTffL50 | |
| DFourches @DrBostrom @NCState @EduChemVR yes we will. And we should release our first VRChem experience for the HTC Vive early 2017. #gcc2016fulda pic.twitter.com/kIx5eJiAon | |
| WendyAnneW @cdsouthan Slide 10 is the key slide. Already sent to #gcc2016fulda | |
| ChemConnec Article 1 related to @cdsouthan talk at #gcc2016fulda re. data quality structures in chemical databases http://csmres.co.uk/cs.public.upd/article-downloads/Williams-and-Ekins.pdf … | |
| ChemConnec Second article related to @cdsouthan talk at #gcc2016fulda re. data quality structures in chemical databases http://www.sciencedirect.com/science/article/pii/S135964461200075X … | |
| ChemConnec Keep up the good work @cdsouthan showing what is going on the confusing world of public databases hosting drug structures #gcc2016fulda | |
| ChemConnec @cdsouthan Re. Taltirelin presented at #gcc2016fulda our CompTox record https://comptox.epa.gov/dashboard/dsstoxdb/results?search=DTXSID0043763 … shows ToxCast and Exposure Data | |
| WendyAnneW #gcc2016fulda @cdsouthan says it is a shame that Thomson Pharma stopped submitting to PubChem in January 2016 | |
| WendyAnneW #gcc2016fulda @cdsouthan results are a cause for concern - see slide 21. | |
| egonwillig it is via @wikidata https://www.wikidata.org/wiki/Q7680336 #gcc2016fulda https://twitter.com/ChemConnector/status/795591697409474561 … | |
| ChemConnec @cdsouthan Re. "It's no ones fault" for data quality" comment at #gcc2016fulda . It can be improved if DB hosts worked together more I think | |
| rnomics Top #tweeted story in #structbio: @DFourches: '#gcc2016fulda @DrBostrom we also… pic.twitter.com/z3lHAyMvM9, see more http://tweetedtimes.com/v/1344?s=tnp | |
| FOellien #gcc2016fulda @cdsouthan Discordances between sources and numbers of approved drugs mapped in #PubChem give cause for concerns | |
| FOellien #gcc2016fulda bad weather in #Fulda, postponed the conference photo | |
| nouleho #gcc2016fulda lunch time pic.twitter.com/l7lXViTlDM | |
| WendyAnneW #gcc2016fulda Stevsn Aleksic gives first research telegram (in which students give 15 minute talks) | |
| WendyAnneW #gcc2016fulda Sorry. STEVAN Aleksic. His publication re C-type lectin receptor langerin JACS 2016 138(37) 12176 | |
| GDCh_CIC Continuing #gcc2016fulda with Research Telegrams session. First speaker is Stevan Aleksic, Berlin. Intra-domain allosteric networks langerin | |
| WendyAnneW #gcc2016fulda Aleksic mutual information theory used (same JACS ref) pic.twitter.com/HCDOCscfQ4 | |
| WendyAnneW #gcc2016fulda 2nd t.gram Alexandra Nass of FUBerlin. Binding | |
| site shape clustring & shape complementarity 2 inc selectvty of PTP1B | |
| inhibs | |
| FOellien #gcc2016fulda Allosteric network couples 2 Loop Dynamics Hanske et al JACS 2016 138(37), http://pubs.acs.org/doi/abs/10.1021/jacs.6b05458 …pic.twitter.com/gZInkBoE2D | |
| WendyAnneW #gcc2016fulda Nass abstract pic.twitter.com/HT3pAsu8JN | |
| GDCh_CIC #gcc2016fulda Alexandra Nass, Binding Site Shape Complementarity to increase selectivity of PTP1B inhibitors | |
| WendyAnneW #gcc2016fulda Nass has lots of time for questions pic.twitter.com/0K7pklqYSj | |
| WendyAnneW #gcc2016fulda The sun has come out! Too late for photo. | |
| WendyAnneW #gcc2016fulda Third telegram: Eva Nittinger of U Hamburg. H bond | |
| interaction geometries in proteins. A large-scale statistical study | |
| WendyAnneW #gcc2016fulda Nittinger. H bonds important in protein folding and ligand | |
| recognition. Q: Is this a H bond? pic.twitter.com/RQWarZ0ZOL | |
| WendyAnneW #gcc2016fulda Nittinger. NAOMI-Nova is their new tool. Not yet published? Probably best not to distribute photo. | |
| nouleho Analyzing geometric patterns around functional groups with Eva Nittinger #gcc2016fulda | |
| WendyAnneW #gcc2016fulda Fourth telegram. Philipp-Maximilian Jacob: ProcAuxInfo – | |
| extending the RInChI to store reaction data pic.twitter.com/ZKyt9WBouH | |
| WendyAnneW #gcc2016fulda Jacob. Green Chemistry 2006 ASAP http://pubs.rsc.org/en/content/articlelanding/2016/gc/c6gc02482c#!divAbstract … | |
| WendyAnneW #gcc2016fulda Jacob credits Tian Lan, Prof. Lapkin, and David Evans of RELX group. @Reaxyspic.twitter.com/MCkWuRAx43 | |
| WendyAnneW #gcc2016fulda @reaxyshttps://twitter.com/WendyAnneWarr/status/795626347905294336 … | |
| WendyAnneW #gcc2016fulda Fifth telegram. Max Schwilk, U Stuttgart. Scalable Local | |
| Coupled Cluster Methods pic.twitter.com/6OrrSMyMQA | |
| GDCh_CIC #gcc2016fulda Max Schwilk, Stuttgart, Scalable Local Coupled Cluster Methods http://www.uni-stuttgart.de/theochem/groups/werner/team/index.html … | |
| WendyAnneW #gcc2016fulda Schwilk J Chem Phys 2011 127 221106 ibid 2011 135 | |
| 144116 ibid 2011 135 144117 ibid 2016 144 024109 ibid 2015 142 121102 | |
| WendyAnneW #gcc2016fulda Schwilk also cites JCTC 2015 11 484 ibid 2015 11 5291 | |
| WendyAnneW #gcc2016fulda Schwilk. New parallel linear scaling LCCSD-F12 implementation presented. Pub in the 2 JCTC refs & J Chem Phys 2015 142 121102 | |
| WendyAnneW #gcc2016fulda Going back to Nittinger: NAOMI-Nova will be made available soon | |
| opendacs @johnpoverington #gcc2016fulda res. telegram of A.A. Orlov: Analysis of antiviral chemical space based on @ChEMBL data | |
| WendyAnneW #gcc2016fulda 6th telegram. Alexey Orlov from Moscow. Analysis | |
| of antiviral chemical space based on ChEMBL data. | |
| WendyAnneW #gcc2016fulda 6th telegram. Alexey Orlov from Moscow. Analysis | |
| of antiviral chemical space based on ChEMBL data. pic.twitter.com/2PFSpyWeNP | |
| GDCh_CIC #gcc2016fulda Lina Humbeck - Discovery of a novel relationship between 2 proteins by an advanced privileged scaffold approach | |
| WendyAnneW #gcc2016fulda 7th telegrm. Lina Humbeck of TU Dortmund. Discov | |
| of a novel relat between 2 prots by advanced privileged scaffold approach | |
| FOellien #gcc2016fulda Humbeck, scaffoldhunter (again) for scaffold Analysis Klein et al 2013, Mol. Inf. 32, 964ff | |
| FOellien #gcc2016fulda What can we learn from bioactivity data? http://pubs.acs.org/doi/abs/10.1021/acschembio.6b00706 … | |
| WendyAnneW #gcc2016fulda Humbeck See Scaffold Hunter in Poster 59 pic.twitter.com/CGbfB3mAiI | |
| WendyAnneW #gcc2016fulda 8th telegram Tobias Brinkjost of TU Dortmund. Ligand-sensing | |
| cores in protein space. | |
| WendyAnneW #gcc2016fulda Brinkjost. Ligand-sensing cores published in Koch Future Med Chem 2011 3 699 | |
| GDCh_CIC Last speaker of the research telegram sessions at #gcc2016fulda is Tobias Brinkjost, ligand-sensing cores in protein space | |
| GDCh_CIC #gcc2016fulda Tobias Brinkjost received poster award @ #GCC2015 http://www.ccb.tu-dortmund.de/fb03/de/Fachbereich/NF_Archiv/NF131/index.html … Curious, what has been achieved since then | |
| WendyAnneW #gcc2016fulda Brinkjost. Finding largest subgraph of G1 isomorphic to subgraph of G2 | |
| WendyAnneW #gcc2016fulda Brinkjost. Finally use maximum clique pic.twitter.com/8BvJCTlZNw | |
| FOellien #gcc2016fulda still remember the cool beermats by Brinkjost with the ligand sensing core motif in 2016 at GCC2015 | |
| FOellien #gcc2016fulda This was a long session. Looking forward for the coffee break and the 3 hours poster session | |
| FOellien #gcc2016fulda First time after 16 years that I am not member of the poster jury anymore. Finally, simply can enjoy science on posters | |
| GDCh_CIC #gcc2016fulda thanks to our sponsors @biovariance @BoehringerDE @Discngine @knime @OpenEyeSoftware @sanofi @schrodinger | |
| GDCh_CIC #gcc2016fulda thanks to the exhibitors @biovariance @cosmologic @Discngine @knime @OpenEyeSoftware @Xemistry | |
| nouleho Come and take a look . Poster 58 #gcc2016fulda pic.twitter.com/WqSLMFKgb5 | |
| EduChemVR Cool @DFourches @DrBostrom @NCState. There's an HTC Vive version of Molecular Rift available here https://github.com/UoA-eResearch/MolecularVive … #gcc2016fulda | |
| nouleho You need to try this | |
| Virtual Reality | |
| #gcc2016fulda pic.twitter.com/ez2kxPGmHq | |
| FOellien Did somebody make photos from the poster session at #gcc2016fulda? | |
| DrBostrom Stunned by all the entusiasm and positive feedback of our #VR tool at #gcc2016fulda #thisisnotamolecularvisualizerpic.twitter.com/zgLHVqpuYB | |
| WendyAnneW #gcc2016fulda Day 2 starts early with Daniel Cappel of Schrodinger. Free energy calcs applied to protein homology models | |
| WendyAnneW #gcc2016fulda Cappel on FEP+ pic.twitter.com/jgAGtT0uZi | |
| GDCh_CIC Starting day2 @ #gcc2016fulda Software updates session 2; Daniel Cappel @Schrodinger Free Energy calculations applied to homology models | |
| WendyAnneW #gcc2016fulda Cappel. Surprisingly, performance on homology models is on a par with that for Xal structures | |
| WendyAnneW #gcc2016fulda Cappel. This is likely because dynamics calcs allowed modeled receptor to adapt to "real" conformation | |
| WendyAnneW #gcc2016fulda Cappel. Second software update from Andreas Klamt. COSMOlogic work to be published in SAMPL5 special issue of JCAMD | |
| FOellien #gcc2016fulda MM-GBSA produces equal good results as FEP+, but not for all cases | |
| WendyAnneW #gcc2016fulda Much criticism of Cappel's results. | |
| FOellien #gcc2016fulda Klamt on blind challenges and the real prediction power of computational methods, SAMPL challenge https://en.wikipedia.org/wiki/SAMPL_Challenge … | |
| WendyAnneW #gcc2016fulda Klamt says blind challenges are the only way... pic.twitter.com/QZKVL36m56 | |
| WendyAnneW #gcc2016fulda At 9 am I am chairing the cheminformatics and big data session so expect tweet stream to be thinner | |
| WendyAnneW #gcc2016fulda Klamt explains COSMO for Realistic Solvation (COSMO-RS). Two pubs on validation in 2012-2013 | |
| WendyAnneW #gcc2016fulda Klamt. COSMO is the best for delta G solv | |
| WendyAnneW #gcc2016fulda Just my luck for the session before mine to be running 10 minutes late :-( | |
| dr_greg_la Andreas can't be stopped. 3 people are attempting to do so. ;-) | |
| #gcc2016fulda pic.twitter.com/BNrmjM9jzy | |
| GDCh_CIC #gcc2016fulda plenary speaker Cheinformation & Big Data session, Sepp Scheiber, @biovariance | |
| WendyAnneW #gcc2016fulda In keynote talk Sepp Scheiber "leverages" (oh dear) big biomedical data | |
| FOellien #gcc2016fulda @biovariance Sepp's title "Enabling decisions in Drug Discovery by leveraging "Big" Biomedical Data" | |
| WendyAnneW #gcc2016fulda Scheiber et al chapter in Comput Approaches in Cheminformatics and Bioinformatics book pub Wiley 2012 pic.twitter.com/AFru7mhQ7w | |
| FOellien #gcc2016fulda Sepp is citing Bender's and @rguha paper | |
| WendyAnneW #gcc2016fulda Scheiber. Lots of companies now tout "much more data for way less money" | |
| WendyAnneW #gcc2016fulda Scheiber on Velocity (the V's of big data) | |
| FOellien #gcc2016fulda cost reduction to generate data was dramatical in the last 10 years, see evolution in genome sequencing | |
| WendyAnneW #gcc2016fulda Scheiber. Variety illustrated by that well known network picture | |
| WendyAnneW #gcc2016fulda Scheiber. Veracity. Chemogenomics, interactomics etc. | |
| WendyAnneW #gcc2016fulda Scheiber. (Volume was the first "V" of course) | |
| WendyAnneW #gcc2016fulda Scheiber now presents some gene expression analysis results from work he did with pharma client | |
| FOellien #gcc2016fulda showed Life Science examples for the V's in Big Data #bigdatapic.twitter.com/wwxS2Fjhs6 | |
| WendyAnneW #gcc2016fulda Scheiber (BioVariance) now outlines a metabolomics analysis pic.twitter.com/lRSxkBLNAK | |
| FOellien #gcc2016fulda @biovariance metabolomics analysis for biomarker (decision trees based) identification based on data from 30 oncology patients | |
| WendyAnneW #gcc2016fulda Scheiber http://www.biovariance.com/en/Â | |
| FOellien #gcc2016fulda @biovariance #bigdata there are 7 billion genomes and each reacts different to drugs | |
| WendyAnneW #gcc2016fulda Scheiber. Polypharmacy in psychiatry. Time-consuming to get dose and combination OK. Speeded up by collecting genetics data. | |
| WendyAnneW #gcc2016fulda Scheiber. More ambitious work inspired by paper on zero-shot prediction for cheminformatics | |
| FOellien #gcc2016fulda and now something completely different - zero-shot predicition for cheminformatics @biovariance | |
| WendyAnneW #gcc2016fulda Scheiber. Workflow implemented in R and KNIME. Two million data points | |
| WendyAnneW #gcc2016fulda Scheiber testing the chemical universe versus the target universe (borrowing Kubinyi's expression) | |
| FOellien #gcc2016fulda Scheiber cites Hugo Kubinyi's Chemical Universe http://www.kubinyi.de/Â | |
| WendyAnneW #gcc2016fulda cehmgenomics is not even close to big data | |
| FOellien @biovariance Sepp: 58 slides in 30 minutes and everybody could follow and we are back on track. Wow! #gcc2016fulda | |
| WendyAnneW #gcc2016fulda Greg Landrum @dr_greg_landrum says cheminf data are smaller because mature disciplne. Genomics data will get smaller in future | |
| FOellien #gcc2016fulda we will continue with recommender systems for chemistry papers, talk by Peter Corbett @RoySocChem | |
| WendyAnneW #gcc2016fulda Now Peter Corbett of RSC on recommender systems | |
| WendyAnneW #gcc2016fulda Corbett. Content-based (words, metadata etc) features and behavior-based features (eg access logs) | |
| dr_greg_la @WendyAnneWarr Minor correction: most of the time we are dealing with information, not data. (IMO an important distinction) #gcc2016fulda | |
| dr_greg_la @FOellien @biovariance and it even included technical problems. Quite an accomplishment! #gcc2016fulda | |
| WendyAnneW #gcc2016fulda Corbett describes the log file processing chain. Detecting the bots pic.twitter.com/J5sUn6GCJ9 | |
| FOellien #gcc2016fulda Bot hunting for fun and profit, bad bots hide and need to be hunted down @RoySocChem talk #bots | |
| WendyAnneW #gcc2016fulda Corbett. Chemoogle Chemazon Chemciter. [IMHO I wonder if ChemAxon will like the @RoySocChem branding] | |
| WendyAnneW #gcc2016fulda Corbett. Chemsplorer too | |
| FOellien #gcc2016fulda Corbett: Which recommender system returns most valuable results? @Chemoogle #Chemazon #ChemCiter #Chemsplorer | |
| ChemConnec At #gcc2016fulda Peter Corbett from RSC talks about Recommender Systems for papers. He also mentions #chemoogle... hmmmm | |
| ChemConnec The term #chemoogle might be an issue long term.....remember Chmoogle? Chemistry World article here https://www.chemistryworld.com/news/google-chmoogle/1015306.article … #gcc2016fulda | |
| ChemConnec @fgibson The reference to Chemoogle at #gcc2016fulda ...beware: https://www.chemistryworld.com/news/google-chmoogle/1015306.article … and https://searchenginewatch.com/tag/chmoogle/ | |
| nathanbroo .@dr_greg_landrum I would not like being up against Guido, Thomas & @WendyAnneWarr trying to get me off stage! #gcc2016fulda | |
| FOellien #gcc2016fulda My old supervirsor is on sthe stage - Wolf-Dietrich Ihlenfeldt - short WDI - will talk bout the #SAVI system | |
| GDCh_CIC #gcc2016fulda Wolf-Dietrich Ihlenfeldt, http://Xemistry.com The Synthetically accessible virtual inventory (SAVI) systems | |
| WendyAnneW #gcc2016fulda Wolf-Dietrich Ihlenfeldt on SAVI, a huge collection of structures and reactions. The compounds are synthetically accessible | |
| FOellien #gcc2016fulda Ihlenfeldt, Knowledge is power, no more naive SMIRKS transforms! | |
| GDCh_CIC #gcc2016fulda Ihlenfeldt, SAVI system, collaboration with @MilliporeSigma and @theNCI | |
| nathanbroo Goal for 2017: attend #gcc2017fulda!!! Looks very interesting and fun at #gcc2016fulda. | |
| WendyAnneW #gcc2016fulda BTW, I have written about SAVI - see http://www.warr.com/morepubs.html and look for SAVI in my report on Boston ACS meeting | |
| FOellien #gcc2016fulda Ihlenfeldt, Lhasa is dead, but the knowledge basis is still out there, Pictet/Spengler source code | |
| WendyAnneW #gcc2016fulda Ihlenfeldt shows CHMTRN transform for Pictet Spengler reaction pic.twitter.com/6ANi6oM9iH | |
| WendyAnneW #gcc2016fulda Ihlenfeldt has made new transform language in CACTVS and Judson and Ott are adding transforms | |
| WendyAnneW #gcc2016fulda Lhasa is retrosynthetic. Ihlenfeldt has coded SMIRKS-style forward reactions | |
| WendyAnneW #gcc2016fulda Ihlenfeldt displays SAVI Fischer Indole synthesis screen shot with scheme, atom mapping, conditions, warnings, links, etc. | |
| FOellien @egonwillighagen @WendyAnneWarr Yes. see https://cactus.nci.nih.gov/download/savi_download/ … #gcc2016fulda | |
| egonwillig would the knowledge base continued growing had it opened up? #gcc2016fulda (serious, not rethorical) https://twitter.com/FOellien/status/795919298158067712 … | |
| egonwillig @FOellien @WendyAnneWarr if Martin is Fulda too, please send him my regards! #gcc2016fulda | |
| egonwillig #cheminformatics is a lacking a widely accessible chemical reaction database. Opening it up would have major impact! #gcc2016fulda https://twitter.com/FOellien/status/795921888027574272 … | |
| FOellien #gcc2016fulda How large is the SAVI-PubChem overlap? Very low < 1% | |
| FOellien SAVI included a lot of new scaffolds and ring Systems that have not used in MedChem yet, new chemistry #gcc2016fulda | |
| FOellien #gcc2016fulda SAVI: all data is public and can be downloaded; a public Interface (by NCI, Marc's group) is in preparation | |
| FOellien #gcc2016fulda @theNCI CADD group is looking for a PostDoc to work on the SAVI Project. Interested? | |
| WendyAnneW #gcc2016fulda @SciFinder to the rescue again. (Indispensable!) No jrnl article by Marc Nicklaus on SAVI yet but three ACS meeting abstracts | |
| WendyAnneW #gcc2016fulda Andrea Cavalli, Univ Bologna.Thermodynamics and kinetics of drug-target binding via mol simulations | |
| WendyAnneW #gcc2016fulda Cavalli will talk about advanced molecular dynamics simulations | |
| GDCh_CIC Continuing #gcc2016fulda with the Molecular Modelling session, plenary speaker Andrea Cavalli, Bologna https://www.unibo.it/sitoweb/andrea.cavalli/cv-en … | |
| GDCh_CIC #gcc2016fulda Cavalli: Thermodynamics and kinetics of ligand-protein binding through molecular dynamics | |
| FOellien #gcc2016fulda Cavalli: Protein-Ligand binding via brute force molecular Dynamics | |
| WendyAnneW #gcc2016fulda Cavlli talk is the keynote one for this mol modeling session. Note relevant @JMedChem special issue | |
| WendyAnneW #gcc2016fulda Cavalli http://pubs.acs.org/doi/abs/10.1021/acs.jmedchem.6b00632?source=chemport&journalCode=jmcmar … @JMedChem | |
| pschmidtke #gcc2016fulda joined superimposition of tyk2 and jak1 template used by @Schrodinger to showcase FEP+.Binding site is essentially the same :(pic.twitter.com/WwnPunYLrX | |
| WendyAnneW #gcc2016fulda cavalla. http://pubs.acs.org/doi/abs/10.1021/acs.jmedchem.5b01684?source=chemport … @JMedChem | |
| WendyAnneW #gcc2016fulda http://pubs.acs.org/doi/abs/10.1021/acs.jmedchem.5b01643?source=chemport&journalCode=jmcmar … @JMedChem | |
| WendyAnneW #gcc2016fulda Kudos to @SciFinder It took me only seconds to locate Cavalli's three most recent papers in @JMedChem and post them here. | |
| FOellien Cavalli is now talking about enhanced sampling methods in MD #gcc2016fulda Accelerating the simulation of protein-ligand binding | |
| WendyAnneW #gcc2016fulda Cavalli himself is dynamic. Took eight (zoomed) photos before I got one in focus! pic.twitter.com/xZgCi2zWJf | |
| WendyAnneW #gcc2016fulda Cavalli ...and another shot pic.twitter.com/pDS5KNFU8a | |
| FOellien #gcc2016fulda Cavalli: electrostatics - the most driving natural force for molcular recognition > electrostatics-biased MD > PCT patent | |
| BigDataBat #gcc2016fulda cehmgenomics is not even close to Batman | |
| FOellien #gcc2016fulda Cavalli MDs are at @YouTubehttps://www.youtube.com/watch?v=wpsYMqaXbB8 … | |
| FOellien #gcc2016fulda 2nd example of electrostatics biased MD shown by Cavalli https://www.youtube.com/watch?v=w9de0y93yOE … | |
| WendyAnneW #gcc2016fulda Evotec is looking for a comp chemist in Abingdon UK. See attached pic.twitter.com/hqxPX43Ghz | |
| WendyAnneW #gcc2016fulda Sorry folks - lost my Internet connection | |
| WendyAnneW #gcc2016fulda Now Johannes Kirchmair, Univ Hamburg. Method for auto compilation of datasets of accurate protein-bound ligand structures | |
| ChemConnec Late night work while at #gcc2016fulda and couldn't sleep. Looking into data quality on Google Scholar Citations http://www.chemconnector.com/2016/11/08/increasing-noise-in-my-google-scholar-citations-profile/ … | |
| egonwillig people at #gcc2016fulda may also be interested in this vacancy or know someone who is (I hope, the position includes a good bit of cheminfo) https://twitter.com/egonwillighagen/status/787288304119087104 … | |
| WendyAnneW #gcc2016fulda Kirchmair. How to determine conformers | |
| WendyAnneW #gcc2016fulda KIrchmair. Conformers: Conflict of objectives: accuracy runtime ensemble size | |
| WendyAnneW #gcc2016fulda Kirchmair. JCIM 2005 45 422; JCIM 2006 46 1848 (note vol number on slide was wrong) | |
| FOellien #gcc2016fulda Kirchmair, Small ensembles representing the relevant conformational space > overview of conformer ensemble generators | |
| GDCh_CIC #gcc2016fulda Johanes Kirchmair, Hamburg, method for the automated compilation of datasets of accurate protein-bound ligand structures | |
| DFourches Very impressive talk by Prof Cavalli - state of the art MD simulations for predicting binding routes & ligand retention koff #gcc2016fulda | |
| WendyAnneW #gcc2016fulda Kirchmair. Iridium HT datset Warren DDT 2012 17 1270. Small set Doing stats tricky. | |
| WendyAnneW #gcc2016fulda Kirchmair. So high quality Platinum dataset compiled automatically | |
| FOellien #gcc2016fulda Kirchmair Scoring protein structures based on electron density maps, electron density score for local atoms #EDIA | |
| WendyAnneW #gcc2016fulda Kirchmair. Protoss J Cheminf 2014 6 12. Beitz will discuss this | |
| afternoon. pic.twitter.com/BlR8GJB8ZG | |
| pschmidtke #gcc2016fulda @schrodinger other example on BRD4 and BRD2 for FEP+ are also identical. No proof that FEP+ works on real life HM!pic.twitter.com/deJRhbvlE3 | |
| WendyAnneW #gcc2016fulda Kirchmair describes Agnes Meyder’s poster on prot ligand scoring | |
| using electron density maps. Her EDIA used for his dataset | |
| FOellien Missing @3dsBIOVIA at #gcc2016fulda any chance that you will participate at #GCC2017 or #ICCS2018? German Conference on Cheminformatics | |
| WendyAnneW #gcc2016fulda RDKIt best free conf generator. Commercial ones perform well and address different application scenarios | |
| WendyAnneW #gcc2016fulda You can play with EDIA on the Matthias' Hamburg website http://proteinsplus.zbh.uni-hamburg.de . | |
| FOellien #gcc2016fulda Kirchmair 4 large high quality Platinum datasets are freely available as well as EDIAm http://proteinsplus.zbh.uni-hamburg.de | |
| WendyAnneW @FOellien @3dsBIOVIA #gcc2016fulda Looks as if they leave it to @Discngine | |
| WendyAnneW #gcc2016fulda Last before lunch is Heike Thomas from Tim Clark's group in Erlangen | |
| WendyAnneW #gcc2016fulda Heike Thomas. Stochastic approach to explain how proteins protect against oxidative damage | |
| GDCh_CIC Final talk of #gcc2016fulda Modelling session by Heike Thomas, University of Erlangen https://www.chemistry.nat.fau.eu/ccc/groups/clark-group/ … | |
| GDCh_CIC #gcc2016fulda Thomas, a stochastic approach to explain how proteins protect against oxidative damage | |
| WendyAnneW #gcc2016fulda Heike Thomas cites Clark. Perspectives in | |
| Science 2015, 6, 58. and J Mol Model 2003 9 342 Monte Carlo approach | |
| WendyAnneW #gcc2016fulda Thomas. And Local ionization energy. Can we do this for proteins as well? Metadynamics-like MC pic.twitter.com/1MG8KwypFR | |
| WendyAnneW #gcc2016fulda Heike Thomas's results confirm Gray & Winkler PNAS 2015 112 10920 | |
| WendyAnneW #gcc2016fulda Heike Thomas next will look at local electron affinity as well | |
| dr_greg_la #gcc2016fulda ... and Guido is the recipient of the coveted golden banana for his fine fine poster (I was too slow with the camera) | |
| GDCh_CIC We continue with the award session #gcc2016fulda Miriam Mathea and Nicolas Tielker received the poster awards ... | |
| WendyAnneW #gcc2016fulda Two poster prizes Miriam Mathea (Braubschweig) Nicola Tiekler | |
| (Dortmund) | |
| GDCh_CIC ...and Tobias Brinkjost received the award for the best research telegram. Congratulations #gcc2016fulda | |
| WendyAnneW #gcc2016fulda Junior scientist prize (res telegrams) Tobias Brinkjost | |
| (Dortmund) | |
| GDCh_CIC #gcc2016fulda CIC awards: Julia Jasper (best Master thesis) and Stefan Bietz (best PhD thesis) | |
| GDCh_CIC #gcc2016fulda CIC awards details https://www.gdch.de/netzwerk-strukturen/fachstrukturen/chemie-information-computer-cic/cic-foerderpreis.html … | |
| WendyAnneW #gcc2016fulda Master thesis award Julia Jasper Dortmund. Ph D thesis Stefan | |
| Bietz Hamburg | |
| EduChemVR Cool guy (Chido) collecting allotropes with our #vr app CarbonsVR at lunch #gcc2016fulda pic.twitter.com/ifhvrnRlAF | |
| WendyAnneW #gcc2016fulda Jula Jasper. We DO need another scoring scheme for prot ligand docking. | |
| GDCh_CIC #gcc2016fulda master thesis award winner Jasper presents her work about tailor-made scoring functions | |
| WendyAnneW #gcc2016fulda Jasper Mastre thesis talk. Her new function has tailor-made scoring | |
| WendyAnneW #gcc2016fulda Excuse all my typos eg Braunschweig :-) | |
| WendyAnneW #gcc2016fulda Poster and telegram award winners with Thomas Engel (committee chair) pic.twitter.com/Lll29iXK6g | |
| WendyAnneW #gcc2016fulda Julia Jasper gets Master thesis award pic.twitter.com/Ty7R6k2mXv | |
| WendyAnneW #gcc2016fulda Stefan Bietz (Hamburg) gets PhD thesis award pic.twitter.com/Q4ZOjdQ0tl | |
| GDCh_CIC @GDCh_aktuell @EuCheMS @YoungChemists awardees of the #gcc2016fulda best poster and telegrams https://twitter.com/WendyAnneWarr/status/795976076384206848 … | |
| WendyAnneW #gcc2016fulda Jasper identified novel BRD4 inhibitors | |
| WendyAnneW #gcc2016fulda CORRECTION Two poster prizes Miriam Mathea (Braubschweig) NICOLAS Tiekler (Dortmund). And here is Tiekler pic.twitter.com/F20QZZf62E | |
| WendyAnneW #gcc2016fulda I WILL get this right eventually! Two poster prizes Miriam Mathea (Braunschweig) Nicolas Tiekler (Dortmund). | |
| WendyAnneW #gcc2016fulda Now Stefan Bietz presents his PhD thesis work. | |
| WendyAnneW #gcc2016fulda Bietz from raw PDB files to protonated binding site ensembles ...cont... | |
| GDCh_CIC GDCh CIC Awardee Stefan Bietz is presenting his PhD thesis at #gcc2016fulda From raw PDB files to protonated binding site ensembles | |
| WendyAnneW #gcc2016fulda Bietz...adaptive solutions for the case-specific preprocessing of protein structures. | |
| WendyAnneW #gcc2016fulda Bietz research. http://www.zbh.uni-hamburg.de/en/stefan-bietz-msc-bioinf.html … | |
| WendyAnneW #gcc2016fulda Bietz See http://www.zbh.uni-hamburg.de/en/stefan-bietz-msc-bioinf.html … for his publications (SIENA published, and Mol Inf in press) | |
| WendyAnneW #gcc2016fulda Bietz ensemble work published here http://onlinelibrary.wiley.com/doi/10.1002/minf.201600043/abstract;jsessionid=52A15D5FF3D5EDC5F14B353E3449A86D.f03t04 … | |
| WendyAnneW #gcc2016fulda Bietz CORR See http://www.zbh.uni-hamburg.de/en/stefan-bietz-msc-bioinf.html … … for his publications (SIENA published, and Mol Inf PUBLISHED see other tweet | |
| FOellien #gcc2016fulda Bietz SIENA: Efficient Compilation of Selective Protein Binding Site Ensembles. JCIM, 56(1): 248-59 10.1021/acs.jcim.5b00588 | |
| WendyAnneW #gcc2016fulda Bietz and Rarey. JCIM 2016 56 248 http://pubs.acs.org/doi/abs/10.1021/acs.jcim.5b00588 … | |
| WendyAnneW #gcc2016fulda Bietz and Rarey. JCIM 2016 56 248 @JCIM_ACS http://pubs.acs.org/doi/abs/10.1021/acs.jcim.5b00588 … … | |
| WendyAnneW #gcc2016fulda Bietz. Nice work. Speaks excellent English too. @JCIM_ACS | |
| WendyAnneW #gcc2016fulda Last session is cheminformatics and drug discovery II | |
| FOellien #gcc2016fulda Software of the Rarey group is available at https://software.zbh.uni-hamburg.de/Â | |
| WendyAnneW #gcc2016fulda 1st Chido Mpamhanga MRC SBC Stevenage. Long title. From | |
| low affinity high micromolar frags to the 1st selective nanomolar… | |
| WendyAnneW #gcc2016fulda Mpamhanga cont... nanomolar inhibitors of human PAICS enzyme without any X-ray structures. | |
| GDCh_CIC Mpamhanga is opening the last #gcc2016fulda session "Cheminformatics & Drug Discovery II" | |
| GDCh_CIC #gcc2016fulda C. Mpamhanga From low affinity, high micromoloar fragments to selective inhibitors of human Paics enzyme wo any X-Ray | |
| WendyAnneW #gcc2016fulda Mpamhanga tells us what MRC Technology does http://www.mrctechnology.org/Â | |
| WendyAnneW #gcc2016fulda Mpamhanga on MRCT pic.twitter.com/PfiLw4TeYv | |
| WendyAnneW #gcc2016fulda Mpamhanga explains breast cancer and PAICS pic.twitter.com/vy4J5AYsgm | |
| WendyAnneW #gcc2016fulda Mpamhanga fragment screened 900 frags. 94 hits at 1mM. 15/25 useful | |
| WendyAnneW #gcc2016fulda Mpamhanga Biacore biochem assay | |
| WendyAnneW #gcc2016fulda Mpamhanga. No structural data. So Homology modeling. SiteMap waterMap used Docking (interaction fps). Biacore frag hits docke | |
| WendyAnneW #gcc2016fulda Mpamhanga. Homology modeling because 2007 PAICS structure inadequate | |
| WendyAnneW #gcc2016fulda Mpamhanga 11/15 top SPR hits predicted to bind in ATP site | |
| not CAIR site | |
| WendyAnneW #gcc2016fulda Mpamhanga. Biochem assays show the same thing | |
| WendyAnneW #gcc2016fulda Mpamhanga. 4 notable cores (frag series) emerged | |
| WendyAnneW #gcc2016fulda Mpamhanga. Core hopping exercise using ChEMBL | |
| GDCh_CIC #gcc2016fulda Valentina Eigner-Pitto #Infochem Reaction prediction tools for both idea generation in synthesis planing and de novo design | |
| WendyAnneW #gcc2016fulda Next Valentina Eigner-Pitto of InfoChem http://www.infochem.de | |
| FOellien #gcc2016fulda Info Chem presents different approaches of computer-aided synthesis design (CASD) - history of CASD: Corey, Lhasa, EROS, etc | |
| WendyAnneW #gcc2016fulda Eigner-Pitto Reaction prediction tools for both idea generation in new | |
| syntheses route planning and for de novo mol design | |
| WendyAnneW #gcc2016fulda Eigner-Pitto. Reaction planning is algorithmic, unlike Reaxys SciPlanner etc | |
| FOellien #gcc2016fulda Eigner-Pitto: 1988 MDL and Molecular Dsign entered the CASD field and where are we today? | |
| WendyAnneW #gcc2016fulda Eigner-Pitto. 2 main systems, introduced in 2006. ICSYNTH then Wiley ChemPlanner | |
| FOellien #gcc2016fulda The 2 most important CASD Systems today (#InfoChem and #SimBioSim ) have already been started in 2006 | |
| WendyAnneW #gcc2016fulda Eigner-Pitto. The algorithm uses CLASSIFY | |
| http://pubs.acs.org/doi/pdf/10.1021/ci400442f … @JCIM_ACS | |
| cressetgro 3D-RISM: Better water positions through improved electrostatics? http://bit.ly/GCCrism #gcc2016fulda Thanks to @WendyAnneWarr for photopic.twitter.com/CaJC6wZhxo | |
| WendyAnneW #gcc2016fulda Eigner-Pitto ICSynth described in | |
| http://pubs.acs.org/doi/pdf/10.1021/op500373e … | |
| WendyAnneW #gcc2016fulda Eigner-Pitto runs through example in that OPRD publication | |
| WendyAnneW #gcc2016fulda Eigner-Pitto now runs through proof of concept InfoChem reaction prediction starting with diazepam | |
| WendyAnneW #gcc2016fulda Eigner-Pitto. Second POC: reactivity mapping | |
| WendyAnneW #gcc2016fulda Eigner-Pitto shows Pipeline Pilot workflow for multistep synthesis. (@knime also possible) | |
| WendyAnneW #gcc2016fulda Eigner-Pitto. 1 step retrosynthesis followed by forward prediction | |
| WendyAnneW #gcc2016fulda InfoChem conclusions pic.twitter.com/TaB7DbsZOh | |
| GDCh_CIC presented @ #gcc2016fulda https://twitter.com/DrBostrom/status/792301959965466624 … | |
| WendyAnneW #gcc2016fulda Eigner-Pitto photo pic.twitter.com/lB9lxGD8T6 | |
| FOellien #gcc2016fulda NoMaD (Noval Materials Discovery) Repository http://nomad-repository.eu/Â @EuCheMS | |
| WendyAnneW #gcc2016fulda Last but not least Francesc Ilas http://nomad-repository.eu/cms/Â (I wasted lots of time on faulty URL in program) | |
| WendyAnneW #gcc2016fulda Self and the @ChemConnector at dinner last nightpic.twitter.com/xiMr8aqmyC | |
| WendyAnneW #gcc2016fulda Committee at dinner last night pic.twitter.com/MkWtY46sGX | |
| FOellien #gcc2016fulda and also in the last #gcc2016fulda presentation virtual reality is mentioned as a future Technology @DrBostrom #VR #NOMAD | |
| FOellien #gcc2016fulda NOMAD: WP4 The BigData challenge > NOMAD is working on solutions for the V's | |
| FOellien #gcc2016fulda NOMAD: Big Data of Materials Sciences | |
| WendyAnneW #gcc2016fulda Snowing outside. So pretty! | |
| FOellien #gcc2016fulda 4 NOMAD computing centers will provide the HPC resources needed to run the #BigData challenge for Materials Sciences | |
| daninthene #gcc2016fulda very interesting talk by @FrancescIllas on the european NOMAD project for handling material science knowledge | |
| WendyAnneW @daninthenet @FrancescIllas #gcc2016fulda Brave guy to give the last talk. Good talk | |
| GDCh_CIC #gcc2016fulda We close the event with Thomas Engel's closing remarks. Thanks to all participants, sponsors, exhibitors, contributors etc | |
| WendyAnneW @daninthenet @FrancescIllas #gcc2016fulda Francesc Illas pic pic.twitter.com/2FFXfhNyJu | |
| DFourches #gcc2016fulda the event is closing on a very good talk on materials informatics. The snow is falling ... awesome conference as always. | |
| WendyAnneW @daninthenet @FrancescIllas #gcc2016fulda NOMAD pic.twitter.com/KThyvrqgK3 | |
| FOellien #gcc2016fulda Engel closing remarks: "Thanks to the Micro Girls!" :-D | |
| WendyAnneW #gcc2016fulda Young CIC facebook page has been set up | |
| WendyAnneW #gcc2016fulda Next year the GCC CIC meeting will be November 5-7 in Mainz | |
| FOellien #gcc2016fulda Next conferences 31th Molecular Modeling Workshop (Erlangen), WATOC2017 (Munich), GCC2017 (Mainz) | |
| dr_greg_la And that's a wrap. Until next year in Mainz! | |
| #gcc2016fulda |
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