Department of Chemistry
Drug repositioning by structure-based virtual screening
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. © The Royal Society of Chemistry.
Source Publication Title
Chemical Society Reviews
Royal Society of Chemistry
Link to Publisher's Edition
Ma, D., Chan, D., & Leung, C. (2013). Drug repositioning by structure-based virtual screening. Chemical Society Reviews, 42 (5), 2130-2141. https://doi.org/10.1039/c2cs35357a