A structural informatics approach to mine kinase knowledge bases

Natasja Brooijmans, Dominick Mobilio, Gary Walker, Ramaswamy Nilakantan, Rajiah A. Denny, Eric Feyfant, David Diller, Jack Bikker, Christine Humblet
2010 Drug Discovery Today  
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
more » ... systems in the context of the Abelson kinase and related inhibitor structures. Reviews INFORMATICS
doi:10.1016/j.drudis.2009.11.005 pmid:19948242 fatcat:uqoiewvn5vdo3bb5icj5a34kly