7 citations · 14 across the 5 of their papers we have counts for
4 papers · 1 filter
Multi-Alignment Contrastive Learning for Enzyme--Reaction Retrieval
Gengmo Zhou, Feng Yu, Wenda Wang +4
Identifying enzymes that catalyze target biochemical reactions is a key step in computational enzyme discovery and biocatalyst design. Recent representation-learning methods formul…
S-MolSearch: 3D Semi-supervised Contrastive Learning for Bioactive Molecule Search
Gengmo Zhou, Zhen Wang, Feng Yu +3
Virtual Screening is an essential technique in the early phases of drug discovery, aimed at identifying promising drug candidates from vast molecular libraries. Recently, ligand-ba…
Uni-Mol Docking V2: Towards Realistic and Accurate Binding Pose Prediction
Eric Alcaide, Zhifeng Gao, Guolin Ke +4
In recent years, machine learning (ML) methods have emerged as promising alternatives for molecular docking, offering the potential for high accuracy without incurring prohibitive…
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…