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Updated: Jun 18, 2026

Identification of Kinase-substrate Pairs Using High Throughput Screening
Published on: August 29, 2015
A structural informatics approach to mine kinase knowledge bases
Natasja Brooijmans1, Dominick Mobilio, Gary Walker
1Computational Chemistry and Cheminformatics, Wyeth Research, 401 North Middletown Road, Pearl River, NY 10965, USA.
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.
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