ADMET-AI: a machine learning ADMET platform for evaluation of large-scale chemical libraries.
Journal:
Bioinformatics (Oxford, England)
Published Date:
Jul 1, 2024
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).