Jannis Born, Matteo Manica, et al.
iScience
Recent work showed that active site rather than full-protein-sequence information improves predictive performance in kinase-ligand binding affinity prediction. To refine the notion of an "active site", we here propose and compare multiple definitions. We report significant evidence that our novel definition is superior to previous definitions and better models of ATP-noncompetitive inhibitors. Moreover, we leverage the discontiguity of the active site sequence to motivate novel protein-sequence augmentation strategies and find that combining them further improves performance.
Jannis Born, Matteo Manica, et al.
iScience
Béni Egressy, Luc von Niederhäusern, et al.
AAAI 2024
Raúl Fernández Díaz, Lam Thanh Hoang, et al.
ICLR 2025
Pengfei He, Han Xu, et al.
ICLR 2024