In,'A Critical Assessment of Docking Programs and Scoring Functions,' byWarren et al, several docking programs were evaluated on a pharmaceuticallyrelevant dataset where the results were unknown to the dockers a priori.Surflex-Dock was later evaluated in near identical conditions. WhileSurflex-Dock was among the top docking programs when used for virtualscreening, and the top program when used in 'VirtualCrystallography', the knowledge garnered from the design and setup of theexperiment was invaluable. Much of what was learned has since been incorporatedinto Surflex-Dock and what was learned will be discussed.

Surflex-Dock and the GSK Dataset: A retrospective

240th National Meeting (2010)

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