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

作者：David Ryan Koes, Carlos J. Camacho · 发表于：Nucleic Acids Research · 年份：2012 · DOI：10.1093/nar/gks336 · 被引用次数：92 · 研究领域：Computational Drug Discovery Methods、Microbial Natural Products and Biosynthesis、Bioinformatics and Genomic Networks

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.