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Nucleic Acids Res. 2012 Jul;40(Web Server issue):W387-92. doi: 10.1093/nar/gks336. Epub 2012 Apr 20.

PocketQuery: protein-protein interaction inhibitor starting points from protein-protein interaction structure.

Author information

  • 1Department of Computational and Systems Biology, University of Pittsburgh, 3501 Fifth Avenue, Pittsburgh, PA 15260, USA. dkoes@pitt.edu

Abstract

PocketQuery (http://pocketquery.csb.pitt.edu) is a web interface for exploring the properties of protein-protein interaction (PPI) interfaces with a focus on the discovery of promising starting points for small-molecule design. PocketQuery rapidly focuses attention on the key interacting residues of an interaction using a 'druggability' score that provides an estimate of how likely the chemical mimicry of a cluster of interface residues would result in a small-molecule inhibitor of an interaction. These residue clusters are chemical starting points that can be seamlessly exported to a pharmacophore-based drug discovery workflow. PocketQuery is updated on a weekly basis to contain all applicable PPI structures deposited in the Protein Data Bank and allows users to upload their own custom structures for analysis.

PMID:
22523085
[PubMed - indexed for MEDLINE]
PMCID:
PMC3394328
Free PMC Article
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