Dataset Information
Swanson2023 - ADMET-AI: To evaluate the pharmacokinetics property of large-scale chemical libraries
Ontology highlight
ABSTRACT: A framework based on ensemble of five Chemprop-RDKit models, for fast batch prediction of ADMET properties of small molecules. Implementation of this model code by Ersilia is available here:
https://github.com/ersilia-os/eos7d58
SUBMITTER: Zainab Ashimiyu-Abdusalam
PROVIDER: MODEL2408070002 | biostudies-other |
SECONDARY ACCESSION(S): 10.1101/2023.12.28.573531
REPOSITORIES: biostudies-other
Publications
ADMET-AI: A machine learning ADMET platform for evaluation of large-scale chemical libraries.
bioRxiv : the preprint server for biology 20231228
<h4>Summary</h4>The emergence of large chemical repositories and combinatorial chemical spaces, coupled with high-throughput docking and generative AI, have greatly expanded the chemical diversity of small molecules for drug discovery. Selecting compounds for experimental validation requires filtering these molecules based on favourable druglike properties, such as Absorption, Distribution, Metabolism, Excretion, and Toxicity (ADMET). We developed ADMET-AI, a machine learning platform that provi ...[more]
