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q-bio.BM2023★ 7 cited
EquiPocket: an E(3)-Equivariant Geometric Graph Neural Network for Ligand Binding Site Prediction
Yang Zhang, Zhewei Wei, Ye Yuan +2
Predicting the binding sites of target proteins plays a fundamental role in drug discovery. Most existing deep-learning methods consider a protein as a 3D image by spatially cluste…
q-bio.BM2022
Predicting Protein-Ligand Binding Affinity via Joint Global-Local Interaction Modeling
Yang Zhang, Gengmo Zhou, Zhewei Wei +1
The prediction of protein-ligand binding affinity is of great significance for discovering lead compounds in drug research. Facing this challenging task, most existing prediction m…