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

• Published in: Bioinformatics Vol. 35; no. 6; pp. 1067 - 1069
• Main Authors: Yang, Hongbin, Lou, Chaofeng, Sun, Lixia, Li, Jie, Cai, Yingchun, Wang, Zhuang, Li, Weihua, Liu, Guixia, Tang, Yun
• Format: Journal Article
• Language: English
• Published: England Oxford University Press 15.03.2019
• Subjects: Drug Discovery; Software
• ISSN: 1367-4803; 1367-4811; 1460-2059; 1367-4811
• DOI: 10.1093/bioinformatics/bty707

Abstract Summary 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/ Supplementary information Supplementary data are available at Bioinformatics online.