admetSAR3.0: a comprehensive platform for exploration, prediction and optimization of chemical ADMET properties
East China University of Science and Technology
Abstract
Absorption, distribution, metabolism, excretion and toxicity (ADMET) properties play a crucial role in drug discovery and chemical safety assessment. Built on the achievements of admetSAR and its successor, admetSAR2.0, this paper introduced the new version of the series, admetSAR3.0, as a comprehensive platform for chemical ADMET assessment, including search, prediction and optimization modules. In the search module, admetSAR3.0 hosted over 370 000 high-quality experimental ADMET data for 104 652 unique compounds, and supplemented chemical structure similarity search function to facilitate read-across. In the prediction module, we introduced comprehensive ADMET endpoints and two new sections for environmental…
Citation impact
- FWCI
- 45.83
- Percentile
- 100%
- References
- 28
Authors
9- YGYaxin GuCorresponding
East China University of Science and Technology
- ZYZhuohang Yu
East China University of Science and Technology
- YWYimeng Wang
East China University of Science and Technology
- LCLong Chen
East China University of Science and Technology
- CLChaofeng Lou
East China University of Science and Technology
Topics & keywords
- Chemical space
- Computer science
- Drug discovery
- Chemical database
- Data mining
- Graph
- Task (project management)
- Machine learning