ADMET-AI: a machine learning ADMET platform for evaluation of large-scale chemical libraries.

Kyle SwansonParker WaltherJeremy LeitzSouhrid MukherjeeJoseph C WuRabindra V ShivnaraineJames Y Zou

Published in: Bioinformatics (Oxford, England) (2024)

The ADMET-AI platform is freely available both as a web server at admet.ai.greenstonebio.com and as an open-source Python package for local batch prediction at github.com/swansonk14/admet_ai (also archived on Zenodo at doi.org/10.5281/zenodo.10372930). All data and models are archived on Zenodo at doi.org/10.5281/zenodo.10372418.

Keyphrases

molecular docking
artificial intelligence
machine learning
big data
deep learning
molecular dynamics simulations
high throughput
electronic health record
small molecule