【摘要】 基于分子对接的反向虚拟筛选方法在药物靶点确定、老药新用以及药物副作用/毒理研究领域具有重要的应用前景,吸引了药物发现领域研究人员的广泛关注.首先对分子对接方法和蛋白质数据库进行细致的介绍,然后列举目前可以用于反向虚拟筛选的网络服务器,并列举该方法在药物设计领域的一些具体应用,最后对该方法目前所存在的问题进行讨论.更多还原

【Abstract】 Docking-based inverse virtual screening( IVS) has attracted much attention in the drug discovery field,due to its applications in target identification,drug repositioning,and side effects/toxicity prediction. First,molecular docking methods and protein target database were introduced in details. Then,currently available web servers were briefly reviewed. A number of applications in the field of drug design were also presented. Finally,challenges of the methods were discussed.更多还原