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

TLDR

admetSAR, first released in 2012 with 27 predictive models, is a widely used free tool for predicting chemical ADMET properties. admetSAR 2.0 aims to extend and optimize existing ADMET predictive models and introduce ADMETopt for lead optimization. The update expands the model library to 47 and adds an ADMETopt module that uses predicted ADMET properties for lead optimization. Now 47 models are available for either drug discovery or environmental risk assessment. The service is freely available online at http://lmmd.ecust.edu.cn/admetsar2/, with supplementary data hosted on Bioinformatics.

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.