Building a Machine Learning Model for Tautomer Prediction

Authors: Waldman M
Conference: ACS
Software: ADMET Predictor®
Division: Simulations Plus


  • Many drug molecules exhibit tautomerism
  • Internal estimates with drug-like dataset find ~30% molecules have 2 or more tautomers
  • Tautomeric state affects many properties
    • logP
    • solubility
    • permeability
    • activity
  • Choice of tautomer affects both QSAR model building and model predictions

By Marvin Waldman

Presented at ACS Spring “Bonding Through Chemistry” March 20-24, 2022