Abstract

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.

Keywords

Computer scienceExtension (predicate logic)Data miningQuality (philosophy)Web serviceWorld Wide Web

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Publication Info

Year
2018
Type
article
Volume
35
Issue
6
Pages
1067-1069
Citations
1264
Access
Closed

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Hongbin Yang, Chaofeng Lou, Lixia Sun et al. (2018). admetSAR 2.0: web-service for prediction and optimization of chemical ADMET properties. Bioinformatics , 35 (6) , 1067-1069. https://doi.org/10.1093/bioinformatics/bty707

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DOI
10.1093/bioinformatics/bty707