title: A structural informatics approach to mine kinase knowledge bases.
abstract: In this paper, we describe a combination of structural informatics approaches developed to mine data extracted from existing structure knowledge bases (Protein Data Bank and the GVK database) with a focus on kinase ATP-binding site data. In contrast to existing systems that retrieve and analyze protein structures, our techniques are centered on a database of ligand-bound geometries in relation to residues lining the binding site and transparent access to ligand-based SAR data. We illustrate the systems in the context of the Abelson kinase and related inhibitor structures.
authors: Computational Chemistry and Cheminformatics, Wyeth Research, 401 North Middletown Road, Pearl River, NY 10965, USA.
authors: Natasja
authors: N
authors: Brooijmans
authors: Dominick
authors: D
authors: Mobilio
authors: Gary
authors: G
authors: Walker
authors: Ramaswamy
authors: R
authors: Nilakantan
authors: Rajiah A
authors: RA
authors: Denny
authors: Eric
authors: E
authors: Feyfant
authors: David
authors: D
authors: Diller
authors: Jack
authors: J
authors: Bikker
authors: Christine
authors: C
authors: Humblet
mesh_terms: D000818:Animals; D018360:Crystallography, X-Ray; D006801:Humans; D048088:Informatics / Q000379:methods* / Q000639:trends; D051188:Knowledge Bases; D015394:Molecular Structure; D011494:Protein Kinases / Q000737:chemistry* / Q000235:genetics; D013329:Structure-Activity Relationship
chemical_list: D011494:Protein Kinases