2026
SAIR: Enabling Deep Learning for Protein-Ligand Interactions with a Synthetic Structural Dataset
Pablo Lemos, Zane Beckwith, Sasaank Bandi, Maarten Van Damme, Jordan Crivelli-Decker, Benjamin J. Shields +8
ICLR 2026poster
Accurate prediction of protein-ligand binding affinities remains a cornerstone problem in drug discovery. While binding affinity is inherently dictated by the 3D structure and dynamics of protein-ligand complexes, current deep learning approaches are limited by the lack of high-quality experimental…