文献类型：期刊文献

英文题名：admetSAR 2.0: web-service for prediction and optimization of chemical ADMET properties

作者：Yang, Hongbin[1];Lou, Chaofeng[1];Sun, Lixia[1];Li, Jie[1];Cai, Yingchun[1];Wang, Zhuang[1];Li, Weihua[1];Liu, Guixia[1];Tang, Yun[1]

机构：[1]East China Univ Sci & Technol, Sch Pharm, Shanghai Key Lab New Drug Design, 130 Meilong Rd, Shanghai 200237, Peoples R China

年份：2019

卷号：35

期号：6

起止页码：1067

外文期刊名：BIOINFORMATICS

收录：;WOS:【SCI-EXPANDED(收录号:WOS:000462709200026)】；

基金：This work was supported by the National Key Research and Development Program of China (Grant 2016YFA0502304) and the National Natural Science Foundation of China (Grants 81373329 and 81673356).

语种：英文

摘要：admetSAR was developed as a comprehensive source and free tool for the prediction of chemical ADMET properties. Since its first release in 2012 containing 27 predictive models, admetSAR has been widely used in chemical and pharmaceutical fields. This update, admetSAR 2.0, focuses on extension and optimization of existing models with significant quantity and quality improvement on training data. Now 47 models are available for either drug discovery or environmental risk assessment. In addition, we added a new module named ADMETopt for lead optimization based on predicted ADMET properties. Availability and implementation Free available on the web at http://lmmd.ecust.edu.cn/admetsar2/