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Bioinformatics
Article . 2024 . Peer-reviewed
License: CC BY
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Bioinformatics
Article . 2024
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https://doi.org/10.1101/2023.1...
Article . 2023 . Peer-reviewed
Data sources: Crossref
DBLP
Article . 2025
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ADMET-AI: a machine learning ADMET platform for evaluation of large-scale chemical libraries

Authors: Kyle Swanson; Parker Walther; Jeremy Leitz; Souhrid Mukherjee; Joseph C. Wu; Rabindra V. Shivnaraine; James Zou;

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

Abstract

Abstract Motivation 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). Results We developed ADMET-AI, a machine learning platform that provides fast and accurate ADMET predictions both as a website and as a Python package. ADMET-AI has the highest average rank on the TDC ADMET Leaderboard, and it is currently the fastest web-based ADMET predictor, with a 45% reduction in time compared to the next fastest public ADMET web server. ADMET-AI can also be run locally with predictions for one million molecules taking just 3.1 h. Availability and implementation 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.

Keywords

Machine Learning, Small Molecule Libraries, Applications Note, Drug Discovery, Software

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selected citations
These citations are derived from selected sources.
This is an alternative to the "Influence" indicator, which also reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Citations provided by BIP!
popularity
This indicator reflects the "current" impact/attention (the "hype") of an article in the research community at large, based on the underlying citation network.
BIP!Popularity provided by BIP!
influence
This indicator reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Influence provided by BIP!
impulse
This indicator reflects the initial momentum of an article directly after its publication, based on the underlying citation network.
BIP!Impulse provided by BIP!
153
Top 1%
Top 10%
Top 0.1%
Green
gold