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.
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.
作者
王存新
许先进
WANG Cunxin;XU Xianjin(College of Life Science and Bioengineering,Beijing University of Technology,Beijing 100124,China;Dalton Cardiovascular Research Center,University of Missouri-Columbia,Columbia,MO 65211,USA)
出处
《北京工业大学学报》
CAS
CSCD
北大核心
2019年第11期1164-1172,共9页
Journal of Beijing University of Technology
基金
科技部国际科技合作资助项目(2010DFA31710)
关键词
反向虚拟筛选
分子对接
药物发现
药物靶点确定
老药新用
毒副作用
inverse virtual screening
molecular docking
drug discovery
target identification
drug repositioning
side effects/toxicity
