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Combinatorial Chemistry & High Throughput Screening


ISSN (Print): 1386-2073
ISSN (Online): 1875-5402

Docking-Based Virtual Screening: Recent Developments

Author(s): Tiziano Tuccinardi

Volume 12, Issue 3, 2009

Page: [303 - 314] Pages: 12

DOI: 10.2174/138620709787581666

Price: $65


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

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