Andrew Geng, Pin-Yu Chen
IEEE SaTML 2024
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.
Andrew Geng, Pin-Yu Chen
IEEE SaTML 2024
Xiankai Jiang, Jun Gao, et al.
Journal of Chemical Physics
Joao Lucas de Sousa Almeida, Arthur Cancelieri Pires, et al.
IEEE Transactions on Artificial Intelligence
Kibichii Bore, Ravi Kiran Raman, et al.
ICBC 2019