文献类型：期刊文献

英文题名：eSHAFTS: Integrated and graphical drug design software based on 3D molecular similarity

作者：He, Gaoqi[1,2];Song, Yiping[1];Wei, Wenhao[1];Wang, Xia[3];Lu, Xingjian[1];Li, Honglin[3]

机构：[1]East China Univ Sci & Technol, Dept Comp Sci & Engn, Shanghai 200237, Peoples R China;[2]East China Normal Univ, Sch Comp Sci & Software Engn, Shanghai 200062, Peoples R China;[3]East China Univ Sci & Technol, Shanghai Key Lab New Drug Design, Shanghai 200237, Peoples R China

年份：2019

卷号：40

期号：6

起止页码：826

外文期刊名：JOURNAL OF COMPUTATIONAL CHEMISTRY

收录：;EI(收录号：20190206364138);WOS:【SCI-EXPANDED(收录号:WOS:000455123500005)】；

基金：Contract Grant sponsor: National Natural Science Foundation of China; Contract Grant number: 61602175, 81803437, 81825020; Contract Grant sponsor: Beihang University; Contract Grant number: VRLAB2018B12; Contract Grant sponsor: State Key Laboratory of Virtual Reality Technology and Systems; Contract Grant sponsor: Research and Development; Contract Grant number: 2016YFA0502304

语种：英文

外文关键词：computer-aided drug design; virtual screening; C/S software; visualization; multithread and multimode 3D molecular similarity calculation

摘要：With the development of computer technology, computer-aided drug design (CADD) has become an important means for drug research and development, and its representative method is virtual screening. Various virtual screening platforms have emerged in an endless stream and play great roles in the field of drug discovery. With the increasing number of compound molecules, virtual screening platforms face two challenges: low fluency and low visibility of software operations. In this article, we present an integrated and graphical drug design software eSHAFTS based on three-dimensional (3D) molecular similarity to overcome these shortcomings. Compared with other software, eSHAFTS has four main advantages, which are integrated molecular editing and drawing, interactive loading and analysis of proteins, multithread and multimode 3D molecular similarity calculation, and multidimensional information visualization. Experiments have verified its convenience, usability, and reliability. By using eSHAFTS, various tasks can be submitted and visualized in one desktop software without locally installing any dependent plug-ins or software. The software installation package can be downloaded for free at . (c) 2019 Wiley Periodicals, Inc.