2 papers
q-bio.BM2026
Assay-Aware BindingDB: Curating Experimental Context for Binding Affinity Prediction
Ming-Hsiu Wu, Xuejiao Shirley Guo, Bingsong Zeng +5
Protein--ligand binding affinity prediction is fundamental to computational drug discovery, yet modern AI-driven models are limited by pervasive heterogeneity in their training dat…
cs.LG2025
Towards Precision Protein-Ligand Affinity Prediction Benchmark: A Complete and Modification-Aware DAVIS Dataset
Ming-Hsiu Wu, Ziqian Xie, Shuiwang Ji +1
Advancements in AI for science unlocks capabilities for critical drug discovery tasks such as protein-ligand binding affinity prediction. However, current models overfit to existin…