2 papers
q-bio.QM2026
GPCR Ligand Bioactivity Prediction with Physics-Informed Dual-State Query Learning
Shuo Zhang, Huifeng Zhang, Rongqi Hong +1
Predicting the bioactivity profiles of small molecules against G protein-coupled receptors (GPCRs) is a challenge in drug discovery. Although deep learning has accelerated the pred…
cs.LG2026
Hierarchical Contrastive Learning for Multi-Domain Protein-Ligand Binding
Shuo Zhang, Rongqi Hong, Huifeng Zhang +1
Predicting protein-ligand binding affinity remains intractable for multi-domain proteins, where inter-domain dynamics govern molecular recognition. Existing geometric deep learning…