Haoran Zhu, Pavankumar Murali, et al.
NeurIPS 2020
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.
Haoran Zhu, Pavankumar Murali, et al.
NeurIPS 2020
Teng Xiao, Huaisheng Zhu, et al.
ICML 2024
Erik Altman, Jovan Blanusa, et al.
NeurIPS 2023
Hsi-ai Tsao, Lei Hsiung, et al.
ICLR 2024