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Chem Soc Rev. 2013 Mar 7;42(5):2130-41. doi: 10.1039/c2cs35357a. Epub 2013 Jan 4.

Drug repositioning by structure-based virtual screening.

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1
Department of Chemistry, Hong Kong Baptist University, Kowloon Tong, Hong Kong, China. edmondma@hkbu.edu.hk

Abstract

Approved drugs have favourable or validated pharmacokinetic properties and toxicological profiles, and the repositioning of existing drugs for new indications can potentially avoid expensive costs associated with early-stage testing of the hit compounds. In recent years, technological advances in virtual screening methodologies have allowed medicinal chemists to rapidly screen drug libraries for therapeutic activity against new biomolecular targets in a cost-effective manner. This review article outlines the basic principles and recent advances in structure-based virtual screening and highlights the powerful synergy of in silico techniques in drug repositioning as demonstrated in several recent reports.

PMID:
23288298
DOI:
10.1039/c2cs35357a
[Indexed for MEDLINE]
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