Evaluating reverse docking on general and selective inhibitors: a case study about glide

作     者：Mingna Li Xing Wu Liangren Zhang Zhenming Liu 李明娜;吴兴;张亮仁;刘振明

作者机构：State Key Laboratory of Natural and Biomimetic DrugsSchool of Pharmaceutical SciencesPeking University Health Science CenterBeijing 100191China Hengdian Group Holdings LimitedHangzhou 310007China 

出 版 物：《Journal of Chinese Pharmaceutical Sciences》 (中国药学（英文版）)

年 卷 期：2020年第29卷第10期

页      面：679-688页

核心收录：

学科分类：1007[医学-药学(可授医学、理学学位)] 10[医学] 

基　　金：National Key Research and Development Project(Grant No.2019YFC1708900) the National Natural Science Foundation of China(Grant No.81872730 81673279 21772005) National Major Scientific and Technological Special Project for Significant New Drugs Development(Grant No.2018ZX09735001-003 2019ZX09201005-001 2019ZX09204-001) Beijing Natural Science Foundation(Grant No.7202088 7172118) 

主　　题：Reverse docking Target prediction Software evaluation 

摘      要：As a powerful tool for target prediction,reverse docking remains largely *** objective evaluation of reverse docking software can help us know better about the strength and weakness of these tools,hence guiding us in target *** the present study,we evaluated the target prediction power of Glide(SP)against general inhibitors and selective *** results showed that the scoring tendency could be different for each ligand,and overall scoring sampling was necessary for a better understanding of the docking score for a certain protein-ligand ***,the input conformation of the binding pocket could affect the docking ***(SP)showed a preferable performance on the target prediction of the general ***,the accuracy of the target prediction of the selective inhibitors was relatively low,indicating that Glide(SP)might not be capable for this *** case study about COVID-19 proved that coagulation factor Xa might be a potential target of ***,we recommend the further development of reverse docking tools and rectification of inter-target scoring bias.