A compound-based computational approach for the accurate determination of hot spots.

ABSTRACT: A plethora of both experimental and computational methods have been proposed in the past 20 years for the identification of hot spots at a protein-protein interface. The experimental determination of a protein-protein complex followed by alanine scanning mutagenesis, though able to determine hot spots with much precision, is expensive and has no guarantee of success while the accuracy of the current computational methods for hot-spot identification remains low. Here, we present a novel structure-based computational approach that accurately determines hot spots through docking into a set of proteins homologous to only one of the two interacting partners of a compound capable of disrupting the protein-protein interaction (PPI). This approach has been applied to identify the hot spots of huma

SUBMITTER: Wang L 

PROVIDER: S-EPMC3832042 | biostudies-literature | 2013 Aug

REPOSITORIES: biostudies-literature