Protein-protein interaction specificity is captured by contact preferences and interface composition.

Abstract

MotivationLarge-scale computational docking will be increasingly used in future years to discriminate protein–protein interactions at the residue resolution. Complete cross-docking experiments make in silico reconstruction of protein–protein interaction networks a feasible goal. They ask for efficient and accurate screening of the millions structural conformations issued by the calculations.ResultsWe propose CIPS (Combined Interface Propensity for decoy Scoring), a new pair potential combining interface composition with residue–residue contact preference. CIPS outperforms several other methods on screening docking solutions obtained either with all-atom or with coarse-grain rigid docking. Further testing on 28 CAPRI targets corroborates CIPS predictive power over existing methods. By combining CIPS with atomic potentials, discrimination of correct conformations in all-atom structures reaches optimal accuracy. The drastic reduction of candidate solutions produced by thousands of proteins docked against each other makes large-scale docking accessible to analysis.Availability and implementationCIPS source code is freely available at http://www.lcqb.upmc.fr/CIPS.Supplementary information Supplementary data are available at Bioinformatics online.