AlloPred: prediction of allosteric pockets on proteins using normal mode perturbation analysis.

ABSTRACT: BACKGROUND:Despite being hugely important in biological processes, allostery is poorly understood and no universal mechanism has been discovered. Allosteric drugs are a largely unexplored prospect with many potential advantages over orthosteric drugs. Computational methods to predict allosteric sites on proteins are needed to aid the discovery of allosteric drugs, as well as to advance our fundamental understanding of allostery. RESULTS:AlloPred, a novel method to predict allosteric pockets on proteins, was developed. AlloPred uses perturbation of normal modes alongside pocket descriptors in a machine learning approach that ranks the pockets on a protein. AlloPred ranked an allosteric pocket top for 23 out of 40 known allosteric proteins, showing comparable and complementary performance to

SUBMITTER: Greener JG 

PROVIDER: S-EPMC4619270 | biostudies-literature | 2015 Oct

REPOSITORIES: biostudies-literature