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Structured-based Drug Design |
InterAction Meeting Session, Bryn Mawr, Philadelphia, USA
Wednesday October 14, 2009
Chaired by Natasja Brooijmans (Wyeth) Bio....
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In recent years many analyses of docking tools in both binding mode prediction and virtual screening enrichments have appeared in the literature. These studies mostly use default settings and general scoring functions. However, with the increase in knowledge around certain targets and target families there is an opportunity to utilize this information to further enhance performance and utility of computational modeling tools. Talks will highlight a number of these efforts in both receptor- and ligand-based virtual screening and structure based design. The use of multiple crystal structures, scoring function tuning, and the combined use of various approaches will be discussed.
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Presenters & Discussions Leaders
Jorg Bentzien (Boehringer Ingelheim), Molecular Modeling towards Potent and Selective Interleukin-2 inducible T-cell Kinase (ITK) Inhibitors Abstract & Bio....
Ian Craig (Novartis), Does Ensemble Docking Improve Virtual Screening Enrichment? Abstract & Bio....
Jens Meiler (Vanderbilt University), Directed Screening of Glutamate Response Potentiators Abstract & Bio....
Devleena Shivakumar (Schrodinger), Practical Application of Free Energy Perturbation Calculations in Drug Discovery Abstract & Bio....
Zsolt Zsoldos and Orr Ravitz (SimBioSys), Improving Molecular Docking Through a Tunable Scoring Function Abstract & Bio....
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