Drug repositioning by structure-based virtual screening

Edmond Dik Lung MA*, Daniel Shiu Hin Chan, Chung Hang Leung

*Corresponding author for this work

Research output: Contribution to journalJournal articlepeer-review

198 Citations (Scopus)


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.

Original languageEnglish
Pages (from-to)2130-2141
Number of pages12
JournalChemical Society Reviews
Issue number5
Publication statusPublished - 11 Feb 2013

Scopus Subject Areas

  • Chemistry(all)


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