| Abstract
| - We have developed the PDBbind database to provide a comprehensive collection of bindingaffinities for the protein−ligand complexes in the Protein Data Bank (PDB). This paper givesa full description of the latest version, i.e., version 2003, which is an update to our recentlyreported work. Out of 23 790 entries in the PDB release No.107 (January 2004), 5897 entrieswere identified as protein−ligand complexes that meet our definition. Experimentallydetermined binding affinities (Kd, Ki, and IC50) for 1622 of these were retrieved from thereferences associated with these complexes. A total of 900 complexes were selected to form a“refined set”, which is of particular value as a standard data set for docking and scoring studies.All of the final data, including binding affinity data, reference citations, and processed structuralfiles, have been incorporated into the PDBbind database accessible on-line at http://www.pdbbind.org/.
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