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
Combinatorial Chemistry & High Throughput Screening
Title: Structure-Based Virtual Ligand Screening: Recent Success Stories
Volume: 12 Issue: 10
Author(s): Bruno O. Villoutreix, Richard Eudes and Maria A. Miteva
Affiliation:
Keywords: Virtual ligand screening, structure-based drug design, docking, scoring
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.
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Cite this article as:
Villoutreix O. Bruno, Eudes Richard and Miteva A. Maria, Structure-Based Virtual Ligand Screening: Recent Success Stories, Combinatorial Chemistry & High Throughput Screening 2009; 12 (10) . https://dx.doi.org/10.2174/138620709789824682
DOI https://dx.doi.org/10.2174/138620709789824682 |
Print ISSN 1386-2073 |
Publisher Name Bentham Science Publisher |
Online ISSN 1875-5402 |
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