CSAR benchmark exercise 2011-2012: evaluation of results from docking and relative ranking of blinded congeneric series.

ABSTRACT: The Community Structure-Activity Resource (CSAR) recently held its first blinded exercise based on data provided by Abbott, Vertex, and colleagues at the University of Michigan, Ann Arbor. A total of 20 research groups submitted results for the benchmark exercise where the goal was to compare different improvements for pose prediction, enrichment, and relative ranking of congeneric series of compounds. The exercise was built around blinded high-quality experimental data from four protein targets: LpxC, Urokinase, Chk1, and Erk2. Pose prediction proved to be the most straightforward task, and most methods were able to successfully reproduce binding poses when the crystal structure employed was co-crystallized with a ligand from the same chemical series. Multiple evaluation metrics were exam

SUBMITTER: Damm-Ganamet KL 

PROVIDER: S-EPMC3753884 | biostudies-literature | 2013 Aug

REPOSITORIES: biostudies-literature