There are manyaspects making structure-based virtual screening a difficult and time consumingtask. Compound libraries have to be compiled and preprocessed � ideallycustomized for each screening campaign; the target protein has to be preparedcarefully analyzing protonation states, co-factors, protein flexibility andinterfacial water molecules. Parameters of the docking and scoring calculation haveto be adjusted and sometimes pharmacophoric constraints have to be defined.Finally, numerous potential hits have to be analyzed in order to make a finalcompound selection. Due to its complexity, it would be highly desirable to havestructure-based virtual screening much closer to interactive design. This wouldallow playing with assumptions and revising decisions in the preparatory phase.In this talk, we summarize our efforts towards this goal presenting novelmethods for dataset preprocessing, fast screening, effective scoring, andcomplex visualization.

Driving structure-based virtual screening towards interactivity

242nd National Meeting (2011)

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