Database ligand-protein complex

The LUDI score is the binding affinity measure, calibrated using the binding constants from a database of 45 ligand-protein complexes and defined as... 

A number of structured databases have been developed to classify proteins according to the three-dimensional structures. Many of these are accessible via the World Wide Web, T1 protein databanlc (PDB [Bernstein d al. 1977]) is the primary source of data about the stru tures of biological macromolecules and contains a large number of structures, but many i these are of identical proteins (complexed with different ligands or determined at differet resolutions) or are of close homologues. 

Roche O, Kiyama R, Brooks CL 3rd. Ligand-protein database linking protein-ligand complex strnctnres to binding data. J Med Chem 2001 44 3592-8. 

Kinase protein/ligand crystal complexes were retrieved from the Pfizer Crystal Structure Database, an in-house X-ray structure repository that contains internally solved structures and selected ones imported from the Protein Data Bank (1). Kinase assay data were obtained by querying against Pfizer screening database for screens associated with any kinase target and tagged with IC50 or ICi as the endpoint type. 

Database Linking Protein-Ligand Complex Structures to Binding Data. 

Roche, O., Kiyama, R., Brooks III, C.L. ligand-protein database Linking protein-Ugand complex structures to binding data. J. Med. Chem. 2001,44,3592-8. 

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