The PDBbind Database: Collection of Binding Affinities for Protein-Ligand Complexes with Known Three-Dimensional Structures

摘要

We have screened the entire Protein Data Bank (Release No. 103, January 2003) and identified 5671 protein-ligand complexes out of 19 621 experimental structures. A systematic examination of the primary references of these entries has led to a collection of binding affinity data (K_d, K_i, and IC_(50)) for a total of 1359 complexes. The outcomes of this project have been organized into a Web-accessible database named the PDBbind database.