title: Drug repositioning by structure-based virtual screening.
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.
authors.affiliation: Department of Chemistry, Hong Kong Baptist University, Kowloon Tong, Hong Kong, China. edmondma@hkbu.edu.hk
authors.forename: Dik-Lung
authors.initials: DL
authors.lastname: Ma
authors.forename: Daniel Shiu-Hin
authors.initials: DS
authors.lastname: Chan
authors.forename: Chung-Hang
authors.initials: CH
authors.lastname: Leung
mesh_terms: D015195:Drug Design; D054856:G-Quadruplexes; D062105:Molecular Docking Simulation; D004364:Pharmaceutical Preparations / Q000737:chemistry*; D011485:Protein Binding; D060066:Protein Interaction Maps; D011506:Proteins / Q000737:chemistry / Q000378:metabolism; D013329:Structure-Activity Relationship
chemical_list: D004364:Pharmaceutical Preparations; D011506:Proteins