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Comb Chem High Throughput Screen. 2009 Mar;12(3):303-14.

Docking-based virtual screening: recent developments.

Author information

1
Dipartimento di Scienze Farmaceutiche, Universită di Pisa, via Bonanno 6, 56126 Pisa, Italy. tuccinardi@farm.unipi.it

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.

PMID:
19275536
[Indexed for MEDLINE]

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