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Virtual Screening of Drugs: Score Functions, Docking, and Drug Design

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The computational approach for new drug design and/or identification, was initially proposed in mid 70's. The virtual screening of chemical libraries against a biological target has proven its reliability on structure-based drug design, for instance, for many HIV virus protein inhibitors and for the development of Cyclin-Dependent Kinase inhibitors. Target- based virtual screening, allied to docking studies, enables searches on larger data set of probable ligands, with less costs than the traditional experimental screening. The increasing availability of small molecules databases and its free online distribution is now allowing not only pharmaceutical industries, but independent research labs as well, to apply this methodology on early stages of drug discovery. When the protein target structure is available, and a chemical virtual library is accessible, following questions need to be answered: how the target and the ligand interact and how these interactions may be evaluated? Several docking algorithms for the identification of the molecular features responsible for binding specificity are available. While such algorithms are very robust and accurate, the scoring functions remain more questionable in the sense of what parameters should be considered when defining protein-ligand binding affinity when ranking candidates pointed-out by the virtual screening to the next step on drug testing. Aside conformational and chemical information, pharmacokinetics properties should be considered as well when selecting potential new drugs. Along with structural well-match, appropriate molecular features that define desired kinetics characteristics should be consistently addressed for usefulness of virtual screening results. The present review is focused on these questions and their implication for virtual screening.

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Keywords: Virtual screening; drug design; filtering methods; protein targets

Document Type: Research Article

Publication date: December 1, 2008

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  • Current Computer-Aided Drug Design aims to publish all the latest developments in drug design based on computational techniques. The field of computer-aided drug design has had extensive impact in the area of drug design. Current Computer-Aided Drug Design is an essential journal for all medicinal chemists who wish to be kept informed and up-to-date with all the latest and important developments in computer-aided methodologies and their applications in drug discovery. Each issue contains a series of timely, in-depth reviews written by leaders in the field, covering a range of computational techniques for drug design, screening, ADME studies, etc., providing excellent rationales for drug development.
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