SAIR: Enabling deep learning for protein-ligand lnteractions with a synthetic structural dataset
Pablo Lemos, Zane Beckwith, Sasaank Bandi, Maarten Van Damme, Jordan E. Crivelli-Decker, Benjamin J. Shields, Thomas Merth, Punit K. Jha, Nicola De Mitri, Tiffany J. Callahan, AJ Nish, Paul Abruzzo, Romelia Salomón–Ferrer, Martin Ganahl
The paper introduces SAIR, a synthetic dataset of protein-ligand structures with activity data, to improve deep learning models for binding affinity prediction.
bioRxiv · Jun 17, 2025 · PreprintBiochemistry