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.
Keywords
DruggabilityPharmacophoreProtein–protein interactionBiologyComputational biologyUploadDrug discoveryWorkflowInterface (matter)Protein structureSmall moleculeComputer scienceBioinformaticsBiochemistryDatabaseWorld Wide Web
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Publication Info
- Year
- 2012
- Type
- article
- Volume
- 40
- Issue
- W1
- Pages
- W387-W392
- Citations
- 89
- Access
- Closed
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Cite This
David Ryan Koes,
Carlos J. Camacho
(2012).
PocketQuery: protein-protein interaction inhibitor starting points from protein-protein interaction structure.
Nucleic Acids Research
, 40
(W1)
, W387-W392.
https://doi.org/10.1093/nar/gks336
Identifiers
- DOI
- 10.1093/nar/gks336