title: PocketQuery: protein-protein interaction inhibitor starting points from protein-protein interaction structure.
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.
authors.affiliation: Department of Computational and Systems Biology, University of Pittsburgh, 3501 Fifth Avenue, Pittsburgh, PA 15260, USA. dkoes@pitt.edu
authors.forename: David Ryan
authors.initials: DR
authors.lastname: Koes
authors.forename: Carlos J
authors.initials: CJ
authors.lastname: Camacho
mesh_terms: D015195:Drug Design; D020407:Internet; D008958:Models, Molecular; D046912:Multiprotein Complexes / Q000737:chemistry; D025941:Protein Interaction Mapping; D012984:Software
chemical_list: D046912:Multiprotein Complexes