Bruce Elmegreen, Hendrik Hamann, et al.
ICR 2023
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.
Bruce Elmegreen, Hendrik Hamann, et al.
ICR 2023
Simone Magnani, Stefano Braghin, et al.
Big Data 2023
Béni Egressy, Luc von Niederhäusern, et al.
AAAI 2024
Aditya Kashyap, Maria Anna Rapsomaniki, et al.
TIBTECH