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| Virtual Screening |
eCheminfo InterAction Meeting Session, Bryn Mawr, Philadelphia, USA,
16 October 2007
chaired by Christopher Austin (NIH) Bio....
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Virtual methods may be used at all stages of the chemical probe and drug development process, from de novo screening of large computationally enumerated compound sets, to guidance of SAR and optimization chemistry, to identification of potential off-target effects due to similarity of shape space. This session will explore recent advances in all these areas, as well as current challenges and technical considerations for reliable use of virtual results to guide drug development.
Presenters & Discussions Leaders
Jerome Hert (UCSF), Pharmacological networks of proteins derived from the similarity between their ligand-sets Abstract & Bio....
Anatoly Ruvinsky (University of Kansas), How important is binding entropy of relative motions in protein-ligand docking and virtual screening? Analysis on the use of 11 scoring functions. Abstract & Bio....
John W Liebeschuetz (CCDC), Selectivity, Diversity and Pose Quality in Virtual Screening: The case for Post-docking Analysis Abstract & Bio....
Wilfried Langenaeker (Silicos), De novo and Fast-follower Design of Novel Therapeutic Compounds Abstract & Bio....
Christopher Austin (NIH), Generation and Analysis of Large Quantitative HighThroughput Screening Datasets Abstract & Bio....
Zsolt Zsoldos (SimBioSys), Combining methods for VHTS: ligand-based LASSO & structure-based eHiTS Abstract & Bio....
François Delfaud (MEDIT), A computational protocol to Fragment-Based Drug Design at PDB scale Abstract & Bio....
Paul Hawkins (OpenEye Scientific Software), Further Adventures in Shape Space Abstract & Bio....
Gunther Stahl (Tripos), Best Practice: Avoiding Bias in Virtual Screening Abstract & Bio....
Robin Taylor (CCDC), Dealing with Active Site Plasticity using GOLD Abstract & Bio....
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