Alloscore: a method for predicting allosteric ligand-protein interactions.

Abstract

Allosteric ligands have increasingly gained attention as potential therapeutic agents due to their higher target selectivity and lower toxicity compared with classic orthosteric ligands. Despite the great interest in the development of allosteric drugs as a new tactic in drug discovery, the understanding of the ligand-protein interactions underlying allosteric binding represents a key challenge. Herein, we introduce Alloscore, a web server that predicts the binding affinities of allosteric ligand-protein interactions. This method exhibits prominent performance in describing allosteric binding and could be useful in allosteric virtual screening and the structural optimization of allosteric agonists/antagonists. The Alloscore server and tutorials are freely available at http://mdl.shsmu.edu.cn/alloscore jian.zhang@sjtu.edu.cn Supplementary data are available at Bioinformatics online.