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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 thedoi:10.1016/j.drudis.2009.11.005 pmid:19948242 fatcat:uqoiewvn5vdo3bb5icj5a34kly