Abstract
Virtual (database) screening (VS) of molecules promises to accelerate the discovery of new drugs and reduce costs by identifying molecules with high probabilities of binding to a target receptor. The large amount of available protein X-ray crystal structures, together with the development of more effective homology modelling techniques, has led recently to a steep increase in docking-based VS studies. This approach needs computational fitting of molecules into a receptor active site using advanced algorithms, followed by the scoring and ranking of these molecules to identify potential leads. In this review, the main published docking-based VS studies developed over the last eight years are investigated, and details are provided about the software used, the results achieved and the novel methods employed.
Keywords: Docking, virtual screening
Combinatorial Chemistry & High Throughput Screening
Title: Docking-Based Virtual Screening: Recent Developments
Volume: 12 Issue: 3
Author(s): Tiziano Tuccinardi
Affiliation:
Keywords: Docking, virtual screening
Abstract: Virtual (database) screening (VS) of molecules promises to accelerate the discovery of new drugs and reduce costs by identifying molecules with high probabilities of binding to a target receptor. The large amount of available protein X-ray crystal structures, together with the development of more effective homology modelling techniques, has led recently to a steep increase in docking-based VS studies. This approach needs computational fitting of molecules into a receptor active site using advanced algorithms, followed by the scoring and ranking of these molecules to identify potential leads. In this review, the main published docking-based VS studies developed over the last eight years are investigated, and details are provided about the software used, the results achieved and the novel methods employed.
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Cite this article as:
Tuccinardi Tiziano, Docking-Based Virtual Screening: Recent Developments, Combinatorial Chemistry & High Throughput Screening 2009; 12 (3) . https://dx.doi.org/10.2174/138620709787581666
DOI https://dx.doi.org/10.2174/138620709787581666 |
Print ISSN 1386-2073 |
Publisher Name Bentham Science Publisher |
Online ISSN 1875-5402 |
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