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

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…

• NI
  National Institutes of Health

  Awards: R01 HL171102, HL163680, R01 HL163680