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Combinatorial Chemistry & High Throughput Screening
ISSN (Print): 1386-2073
ISSN (Online): 1875-5402
VOLUME: 12
ISSUE: 10
DOI: 10.2174/138620709789824682      Price:  $58









Structure-Based Virtual Ligand Screening: Recent Success Stories

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Author(s): Bruno O. Villoutreix, Richard Eudes and Maria A. Miteva
Pages 1000-1016 (17)
Abstract:
Today, computational methods are commonly used in all areas of health science research. Among these methods, virtual ligand screening has become an established technique for hit discovery and optimization. In this review, we first introduce structure-based virtual ligand screening and briefly comment on compound collections and target preparations. We also provide the readers with a list of resources, from chemoinformatics packages to compound collections, which could be helpful to implement a structure-based virtual screening platform. Then we discuss seventeen recent success stories obtained with various receptor-based in silico methods, performed on experimental structures (Xray crystallography, 12 cases) or homology models (5 cases) and concerning different target classes, from the design of catalytic site inhibitors to drug-like compounds impeding macromolecular interactions. In light of these results, some suggestions are made about areas that present opportunities for improvements.
Keywords:
Virtual ligand screening, structure-based drug design, docking, scoring
Affiliation:
INSERM U973, University Paris 7, 35 rue Helene Brion, 75013 Paris, France.