Drug repositioning by structure-based virtual screening

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Drug repositioning by structure-based virtual screening

Dik-Lung Ma,*^a Daniel Shiu-Hin Chan^a and Chung-Hang Leung*^b

Author affiliations

* Corresponding authors

^a Department of Chemistry, Hong Kong Baptist University, Kowloon Tong, Hong Kong, China
E-mail: edmondma@hkbu.edu.hk

^b State Key Laboratory of Quality Research in Chinese Medicine, Institute of Chinese Medical Sciences, University of Macau, Macao, China
E-mail: duncanleung@umac.mo

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.

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Article information

DOI: https://doi.org/10.1039/C2CS35357A
Article type: Review Article
Submitted: 29 Aug 2012
First published: 04 Jan 2013

Download Citation

Chem. Soc. Rev., 2013,42, 2130-2141

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