CSAR benchmark exercise of 2010: selection of the protein-ligand complexes.

ABSTRACT: A major goal in drug design is the improvement of computational methods for docking and scoring. The Community Structure Activity Resource (CSAR) aims to collect available data from industry and academia which may be used for this purpose ( www.csardock.org ). Also, CSAR is charged with organizing community-wide exercises based on the collected data. The first of these exercises was aimed to gauge the overall state of docking and scoring, using a large and diverse data set of protein-ligand complexes. Participants were asked to calculate the affinity of the complexes as provided and then recalculate with changes which may improve their specific method. This first data set was selected from existing PDB entries which had binding data (K(d) or K(i)) in Binding MOAD, augmented with entries fr

SUBMITTER: Dunbar JB 

PROVIDER: S-EPMC3180202 | biostudies-literature | 2011 Sep

REPOSITORIES: biostudies-literature