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Computational Identification of Inhibitors of Protein-Protein Interactions

[ Vol. 7 , Issue. 1 ]


Shijun Zhong, Alba T. Macias and Alexander D. MacKerell   Pages 63 - 82 ( 20 )


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 proteinprotein 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.


Protein-protein inhibition, virtual database screening, docking, inhibitor identification, computer-aided drug design, BCL-2, S100B, ERK, p56lck


Department of Pharmaceutical Sciences, School of Pharmacy, University of Maryland,Baltimore, 20 Penn Street, Baltimore, MD 21201, USA.

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