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

Kyle SwansonParker WaltherJeremy LeitzSouhrid Mukherjee Joseph C WuRabindra V ShivnaraineJames Y Zou

Published in: bioRxiv : the preprint server for biology (2023)

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
high throughput
molecular dynamics simulations