title: Computational identification of inhibitors of protein-protein interactions.
abstract: The ability to control protein-protein interactions (PPIs) for therapeutic purposes is attractive since many processes in cells involve such interactions. Recent successes in the discovery of small molecules that target protein-protein interactions for drug development have shown that targeting these interactions is indeed feasible. In the present review the use of computer-aided drug design (CADD) via database screening or docking algorithms for identifying inhibitors of protein-protein interactions is introduced. The principles of database screening and a practical protocol for targeting PPIs are described. The recent applications of these approaches to different systems involving protein-protein interactions, including BCL-2, S100B, ERK and p56lck, are presented and provide valuable examples of inhibitor discovery and design.
authors.affiliation: Department of Pharmaceutical Sciences, School of Pharmacy, University of Maryland, Baltimore, 20 Penn Street, Baltimore, MD 21201, USA.
authors.forename: Shijun
authors.initials: S
authors.lastname: Zhong
authors.forename: Alba T
authors.initials: AT
authors.lastname: Macias
authors.forename: Alexander D
authors.initials: AD
authors.lastname: MacKerell
mesh_terms: D017076:Computer-Aided Design; D015195:Drug Design; D008958:Models, Molecular; D011487:Protein Conformation; D011506:Proteins / Q000037:antagonists & inhibitors* / Q000737:chemistry / Q000378:metabolism / Q000502:physiology*
chemical_list: D011506:Proteins