反向虚拟筛选平台及应用  

Reverse virtual screening platform and its application

作　　者：张媛[1] 刘雨桐[1] 李达[1] 宋新蕊[1] 周雪松[1] 赵勇[1] 

机构地区：[1]北京市计算中心,北京100094

出　　处：《生物信息学》2015年第4期251-256,共6页Chinese Journal of Bioinformatics

基　　金：北京市东城区科技计划(2015-2-006)支持;北京市科学技术研究院创新团队计划(IG201305C2)支持

摘　　要：靶标确证是老药新用、药物毒副作用研究的关键。基于分子对接方法 Auto Dock Vina和内部构建的疾病靶标数据库,采用分布式架构,构建了反向虚拟筛选平台。应用该平台对药物吡斯的明进行靶标确证,最终成功找到其靶标乙酰胆碱酯酶,验证了平台的实用性和准确性。Computer based-target identification provides a unique tool for finding new application of old drugs and for the research on side effects of drug toxicity. Using molecular docking software Auto Dock Vina and an in-house disease target database,we developed a Reverse Virtual Screening platform to identify protein targets for small molecules.The platform has been tested with pyridostigmine,a drug targeting acetylcholinesterase. This Reverse Virtual Screening successfully identified acetychlinesterase as pyridostigmine＇s target,showing its applicability and accuracy in computer assisted drug design.

关 键 词：老药新用 毒副作用 反向虚拟筛选 AUTO DOCK VINA 

分 类 号：R91[医药卫生—药学]