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- Title
PocketQuery: protein-protein interaction inhibitor starting points from protein-protein interaction structure.
- Authors
Koes, David Ryan; Camacho, Carlos J
- 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.
- Publication
Nucleic acids research, 2012, Vol 40, Issue Web Server issue, pW387
- ISSN
1362-4962
- Publication type
Journal Article
- DOI
10.1093/nar/gks336