Chao Shen

Could graph neural networks learn better molecular representation for drug discovery? A comparison study of descriptor-based and graph-based models

Dejun Jiang, Chang‐Yu Hsieh, Guangyong Chen et al. · Journal of Cheminformatics · 2021 · 574 citations · Full text

From machine learning to deep learning: Advances in scoring functions for protein–ligand docking

Chao Shen, Junjie Ding, Zhe Wang et al. · Wiley Interdisciplinary Reviews Computational Molecular Science · 2019 · 253 citations

Drug Target, Engineering, Molecular Biology +23

InteractionGraphNet: A Novel and Efficient Deep Graph Representation Learning Framework for Accurate Protein–Ligand Interaction Predictions

Dejun Jiang, Chang‐Yu Hsieh, Yu Kang et al. · Journal of Medicinal Chemistry · 2021 · 230 citations

Boosting Protein–Ligand Binding Pose Prediction and Virtual Screening Based on Residue–Atom Distance Likelihood Potential and Graph Transformer

Chao Shen, Xujun Zhang, Yafeng Deng et al. · Journal of Medicinal Chemistry · 2022 · 166 citations

Protein-ligand Scoring Functions, Hit Identification, Biomolecular Structure Prediction +18

Efficient and accurate large library ligand docking with KarmaDock

Xujun Zhang, Odin Zhang, Chao Shen et al. · Nature Computational Science · 2023 · 134 citations

Large Library Ligand, Medicinal Chemistry, Medicine +7