In Silico-In Vitro Screening of Protein-Protein Interactions: Towards the Next Generation of Therapeutics

Author(s): Bruno O. Villoutreix, Karine Bastard, Olivier Sperandio, Robin Fahraeus, Jean-Luc Poyet, Fabien Calvo, Benoit Deprez, Maria A. Miteva

Journal Name: Current Pharmaceutical Biotechnology

Volume 9 , Issue 2 , 2008

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Protein-protein interactions (PPIs) have a pivotal role in many biological processes suggesting that targeting macromolecular complexes will open new avenues for the design of the next generation of therapeutics. A wide range of “in silico methods” can be used to facilitate the design of protein-protein modulators. Among these methods, virtual ligand screening, protein-protein docking, structural predictions and druggable pocket predictions have become established techniques for hit discovery and optimization. In this review, we first summarize some key data about proteinprotein interfaces and introduce some recently reported computer methods pertaining to the field. URLs for several recent free packages or servers are also provided. Then, we discuss four studies aiming at developing PPI modulators through the combination of in silico and in vitro screening experiments.

Keywords: virtual ligand screening, structure-based drug design, docking, scoring, drug discovery, protein-protein interaction

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Article Details

Year: 2008
Published on: 01 March, 2012
Page: [103 - 122]
Pages: 20
DOI: 10.2174/138920108783955218
Price: $65

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