Yuguang Mu

Enhancing Bioactivity Prediction via Spatial Emptiness Representation of Protein-ligand Complex and Union of Multiple Pockets

Predicting the bioactivity of candidate ligands remains a central challenge in drug discovery. Ligands and endogenous substrates often compete for the same binding sites on target proteins, and the extent to which a ligand can modulate protein function depends not only on its binding but also on how…