2008
DOI: 10.2174/138920108783955218
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In Silico-In Vitro Screening of Protein-Protein Interactions: Towards the Next Generation of Therapeutics

Abstract: SummaryProtein-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 optimi… Show more

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Cited by 61 publications
(35 citation statements)
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References 236 publications
(278 reference statements)
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“…Indeed, designing new drugs increasingly involves targeting specific protein-protein interactions [Villoutreix et al (2008)], or alternatively, involves synthesizing recombinant proteins meant to emulate interactions with the original native protein [Pipe (2008)]. It becomes more and more necessary, therefore, to identify the 3D structure of protein complexes.…”
Section: Geometry and Surfacementioning
confidence: 99%
“…Indeed, designing new drugs increasingly involves targeting specific protein-protein interactions [Villoutreix et al (2008)], or alternatively, involves synthesizing recombinant proteins meant to emulate interactions with the original native protein [Pipe (2008)]. It becomes more and more necessary, therefore, to identify the 3D structure of protein complexes.…”
Section: Geometry and Surfacementioning
confidence: 99%
“…Although a vast array of high-throughput, fragment-based and in vitro/in silico screening technologies have been developed over the last 15 years [9], the time and cost to chart PPI networks using these approaches frighten any corporate decision board or government funding body. Identification of PPI modulators is definitively challenging [3], [5][6], [10][11] due to the plasticity of some interfaces but most importantly to the unbalance between today's screening libraries and PPI inhibitors' chemical spaces [4], [12][18]. Hence, a possible avenue to minimize the biomolecular or in silico screening burden that is required to successfully target PPIs, is to design focused libraries enriched in PPI inhibitors to realign the chemical space window of compound collections with the chemical requirements of PPI inhibitors.…”
Section: Introductionmentioning
confidence: 99%
“…The idea of modulating macromolecular complexes, either by inhibiting or stabilizing molecular interactions, holds great promise for developing a new generation of therapeutics and tools to understand biochemical pathways. Excellent and recent reviews on the topic have been written by Gonzalez-Ruiz et al [195] and Villoutreix et al [196]. As an increasing amount of protein-protein interaction data becomes available from genomics and proteomics efforts, large-scale efforts to determine the structures of macromolecular complexes will become a major priority.…”
Section: Targeting Protein-protein Interactions With Homology Modeledmentioning
confidence: 99%