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Using AI to model ligand binding dynamics and off-target interactions

17 Sep 2025
Drug Design & Modeling
  • Utility of molecular dynamics simulations and deep learning based conformational ensemble predictions
  • Reliability of computational selectivity models for small molecules
  • Progress in reasoning about protein-protein interactions
Industry Expert
Venkatesh Mysore, CTO | Co-Founder | Head of AI - Aikium Inc. (for Protein Therapeutics)