虚拟筛选
药品
药物发现
药物重新定位
计算机科学
生物信息学
风险分析(工程)
生化工程
医学
药理学
生物信息学
化学
工程类
生物
生物化学
基因
作者
Dik‐Lung Ma,Daniel Shiu‐Hin Chan,Chung‐Hang Leung
摘要
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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