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

By Hongbin Yang, Chaofeng Lou, Lixia Sun, Jie Li, Yingchun Cai, Zhuang Wang, Weihua Li, Guixia Liu, Yun Tang. Bioinform., 2018

1,210 citations recorded by the source corpus.

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.

Subfields: Computational Theory and Mathematics, Molecular Biology

View Paper: https://www.semanticscholar.org/paper/d97870b62d4d628eddad4d7303e3fc3b1fef40a5

How researchers see this paper

The researchers whose trusted networks rank it highest, strongest advocate first. Every researcher gets a different order.

In Computational Theory and Mathematics

1. Mathias Dunkel
2. Emanuel Kemmler
3. Priyanka Banerjee
4. Robert Preissner
5. Xianhuan Shen
6. Langhui Li
7. M. Tan
8. Zunnan Huang

In Molecular Biology

1. Xianhuan Shen
2. Langhui Li
3. M. Tan
4. Zunnan Huang
5. Xiaoqing Wang
6. Ganying Chen
7. Yuquan Zhou
8. Xianyang Liang

Citations in the corpus

• ProTox 3.0: a webserver for the prediction of toxicity of chemicals (2024, methodology): “The admetSAR platform, which houses a range of prediction models rooted (47 models) in QSAR meth-ods ( 7 ).”
• Computational Approaches in Preclinical Studies on Drug Discovery and Development (2020, methodology): “AdmetSAR enables users to easily search for ADMET properties by querying CASRN, the common name, or the structure (Yang et al., 2018a).”
• ADMETlab 3.0: an updated comprehensive online ADMET prediction platform enhanced with broader coverage, improved performance, API functionality and decision support (2024, neutral): “Representative tools include admet-SAR ( 5 ), SwissADME ( 6 ) and ProTox-II ( 7 ), as well as several web-based platforms developed after the release of AD-METlab 2.0 ( 8 ), such as ADMETboost ( 9 ) and Interpretable-ADMET ( 10 ).”