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Yu Kang

ResearcherID Loop profile ORCID

Publication Activity (10 Years)

Years Active: 2020-2023
Publications (10 Years): 35

Top Venues

Journal of chemical information and modeling

Chemical science

Nature communications

Physical chemistry chemical physics : PCCP

This page only lists publications with an associated author ORCID identifier.

Publications

Jintu Zhang, Haotian Zhang, Zhixin Qin, Yu Kang, Xin Hong, Ting-Jun Hou
Quasiclassical Trajectory Simulation as a Protocol to Build Locally Accurate Machine Learning Potentials. Journal of chemical information and modeling 63 (4) (2023)
Jintu Zhang, Haotian Zhang, Zhixin Qin, Yu Kang, Xin Hong, Ting-Jun Hou
Quasiclassical Trajectory Simulation as a Protocol to Build Locally Accurate Machine Learning Potentials. Journal of chemical information and modeling 63 (4) (2023)
Yihao Zhao, Jintu Zhang, Haotian Zhang, Shukai Gu, Yafeng Deng, Yaoquan Tu, Ting-Jun Hou, Yu Kang
Sigmoid Accelerated Molecular Dynamics: An Efficient Enhanced Sampling Method for Biosystems. The journal of physical chemistry letters (2023)
Yuwei Yang, Chang-Yu Hsieh, Yu Kang, Ting-Jun Hou, Huanxiang Liu, Xiaojun Yao
Deep Generation Model Guided by the Docking Score for Active Molecular Design. Journal of chemical information and modeling 63 (10) (2023)
Hongyan Du, Dejun Jiang, Odin Zhang, Zhenxing Wu, Junbo Gao, Xujun Zhang, Xiaorui Wang, Yafeng Deng, Yu Kang, Dan Li, Peichen Pan, Chang-Yu Hsieh, Ting-Jun Hou
A flexible data-free framework for structure-based de novo drug design with reinforcement learning. Chemical science 14 (43) (2023)
Zhenxing Wu, Jike Wang, Hongyan Du, Dejun Jiang, Yu Kang, Dan Li, Peichen Pan, Yafeng Deng, Dong-Sheng Cao, Chang-Yu Hsieh, Ting-Jun Hou
Chemistry-intuitive explanation of graph neural networks for molecular property prediction with substructure masking. Nature communications 14 (1) (2023)
Zhenxing Wu, Jike Wang, Hongyan Du, Dejun Jiang, Yu Kang, Dan Li, Peichen Pan, Yafeng Deng, Dong-Sheng Cao, Chang-Yu Hsieh, Ting-Jun Hou
Chemistry-intuitive explanation of graph neural networks for molecular property prediction with substructure masking. Nature communications 14 (1) (2023)
Haiyi Chen, Yue Guo, Shengqing Ye, Jintu Zhang, Haotian Zhang, Na Liu, Rui Zhou, Ting-Jun Hou, Hongguang Xia, Yu Kang, Mojie Duan
On the Dynamic Mechanism of Long-Flexible Fatty Acid Binding to Fatty Acid Binding Protein: Resolving the Long-Standing Debate. Journal of chemical information and modeling (2023)
Xujun Zhang, Chao Shen, Tianyue Wang, Yafeng Deng, Yu Kang, Dan Li, Ting-Jun Hou, Peichen Pan
ML-PLIC: a web platform for characterizing protein-ligand interactions and developing machine learning-based scoring functions. Briefings in bioinformatics 24 (5) (2023)
Jintu Zhang, Haotian Zhang, Zhixin Qin, Yu Kang, Xin Hong, Ting-Jun Hou
Quasiclassical Trajectory Simulation as a Protocol to Build Locally Accurate Machine Learning Potentials. Journal of chemical information and modeling (2023)
Dejun Jiang, Zhaofeng Ye, Chang-Yu Hsieh, Ziyi Yang, Xujun Zhang, Yu Kang, Hongyan Du, Zhenxing Wu, Jike Wang, Yundian Zeng, Haotian Zhang, Xiaorui Wang, Mingyang Wang, Xiao-Jun Yao, Shengyu Zhang, Jian Wu, Ting-Jun Hou
MetalProGNet: a structure-based deep graph model for metalloprotein-ligand interaction predictions. Chemical science 14 (8) (2023)
Dejun Jiang, Zhaofeng Ye, Chang-Yu Hsieh, Ziyi Yang, Xujun Zhang, Yu Kang, Hongyan Du, Zhenxing Wu, Jike Wang, Yundian Zeng, Haotian Zhang, Xiaorui Wang, Mingyang Wang, Xiao-Jun Yao, Shengyu Zhang, Jian Wu, Ting-Jun Hou
MetalProGNet: a structure-based deep graph model for metalloprotein-ligand interaction predictions. Chemical science 14 (8) (2023)
Zhenxing Wu, Jike Wang, Hongyan Du, Dejun Jiang, Yu Kang, Dan Li, Peichen Pan, Yafeng Deng, Dong-Sheng Cao, Chang-Yu Hsieh, Ting-Jun Hou
Chemistry-intuitive explanation of graph neural networks for molecular property prediction with substructure masking. Nature communications 14 (1) (2023)
Zhenxing Wu, Jike Wang, Hongyan Du, Dejun Jiang, Yu Kang, Dan Li, Peichen Pan, Yafeng Deng, Dong-Sheng Cao, Chang-Yu Hsieh, Ting-Jun Hou
Chemistry-intuitive explanation of graph neural networks for molecular property prediction with substructure masking. Nature communications 14 (1) (2023)
Haotian Zhang, Shengming Li, Jintu Zhang, Zhe Wang, Jike Wang, Dejun Jiang, Zhiwen Bian, Yixue Zhang, Yafeng Deng, Jianfei Song, Yu Kang, Ting-Jun Hou
SDEGen: learning to evolve molecular conformations from thermodynamic noise for conformation generation. Chemical science 14 (6) (2023)
Zhenxing Wu, Jike Wang, Hongyan Du, Dejun Jiang, Yu Kang, Dan Li, Peichen Pan, Yafeng Deng, Dong-Sheng Cao, Chang-Yu Hsieh, Ting-Jun Hou
Chemistry-intuitive explanation of graph neural networks for molecular property prediction with substructure masking. Nature communications 14 (1) (2023)
Yihao Zhao, Jintu Zhang, Haotian Zhang, Shukai Gu, Yafeng Deng, Yaoquan Tu, Ting-Jun Hou, Yu Kang
Sigmoid Accelerated Molecular Dynamics: An Efficient Enhanced Sampling Method for Biosystems. The journal of physical chemistry letters 14 (4) (2023)
Zhe Wang, Haiyang Zhong, Jintu Zhang, Peichen Pan, Dong Wang, Huan-Xiang Liu, Xiao-Jun Yao, Ting-Jun Hou, Yu Kang
Small-Molecule Conformer Generators: Evaluation of Traditional Methods and AI Models on High-Quality Data Sets. Journal of chemical information and modeling (2023)
Chao Shen, Xujun Zhang, Chang-Yu Hsieh, Yafeng Deng, Dong Wang, Lei Xu, Jian Wu, Dan Li, Yu Kang, Ting-Jun Hou, Peichen Pan
A generalized protein-ligand scoring framework with balanced scoring, docking, ranking and screening powers. Chemical science 14 (30) (2023)
Jieyu Jin, Dong Wang, Guqin Shi, Jingxiao Bao, Jike Wang, Haotian Zhang, Peichen Pan, Dan Li, Xiao-Jun Yao, Huan-Xiang Liu, Ting-Jun Hou, Yu Kang
FFLOM: A Flow-Based Autoregressive Model for Fragment-to-Lead Optimization. Journal of medicinal chemistry (2023)
Yuwei Yang, Chang-Yu Hsieh, Yu Kang, Ting-Jun Hou, Huanxiang Liu, Xiaojun Yao
Deep Generation Model Guided by the Docking Score for Active Molecular Design. Journal of chemical information and modeling (2023)
Yuwei Yang, Chang-Yu Hsieh, Yu Kang, Ting-Jun Hou, Huanxiang Liu, Xiaojun Yao
Deep Generation Model Guided by the Docking Score for Active Molecular Design. Journal of chemical information and modeling 63 (10) (2023)
Haotian Zhang, Shengming Li, Jintu Zhang, Zhe Wang, Jike Wang, Dejun Jiang, Zhiwen Bian, Yixue Zhang, Yafeng Deng, Jianfei Song, Yu Kang, Ting-Jun Hou
SDEGen: learning to evolve molecular conformations from thermodynamic noise for conformation generation. Chemical science 14 (6) (2023)
Yihao Zhao, Jintu Zhang, Haotian Zhang, Shukai Gu, Yafeng Deng, Yaoquan Tu, Ting-Jun Hou, Yu Kang
Sigmoid Accelerated Molecular Dynamics: An Efficient Enhanced Sampling Method for Biosystems. The journal of physical chemistry letters 14 (4) (2023)
Xujun Zhang, Chao Shen, Tianyue Wang, Yu Kang, Dan Li, Peichen Pan, Jike Wang, Gaoang Wang, Yafeng Deng, Lei Xu, Dong-Sheng Cao, Ting-Jun Hou, Zhe Wang
Topology-Based and Conformation-Based Decoys Database: An Unbiased Online Database for Training and Benchmarking Machine-Learning Scoring Functions. Journal of medicinal chemistry (2023)
Jiahui Yu, Jike Wang, Hong Zhao, Junbo Gao, Yu Kang, Dong-Sheng Cao, Zhe Wang, Ting-Jun Hou
Organic Compound Synthetic Accessibility Prediction Based on the Graph Attention Mechanism. Journal of chemical information and modeling 62 (12) (2022)
Yuwei Yang, Zhenxing Wu, Xiao-Jun Yao, Yu Kang, Ting-Jun Hou, Chang-Yu Hsieh, Huan-Xiang Liu
Exploring Low-Toxicity Chemical Space with Deep Learning for Molecular Generation. Journal of chemical information and modeling 62 (13) (2022)
Chao Shen, Xujun Zhang, Yafeng Deng, Junbo Gao, Dong Wang, Lei Xu, Peichen Pan, Ting-Jun Hou, Yu Kang
Boosting Protein-Ligand Binding Pose Prediction and Virtual Screening Based on Residue-Atom Distance Likelihood Potential and Graph Transformer. Journal of medicinal chemistry 65 (15) (2022)
Hong Zhao, Jie Yu, Gaoqi Weng, Jiahui Yu, Ercheng Wang, Junbo Gao, Huanxiang Liu, Ting-Jun Hou, Zhe Wang, Yu Kang
Structural view on the role of the TRD loop in regulating DNMT3A activity: a molecular dynamics study. Physical chemistry chemical physics : PCCP 24 (26) (2022)
Jialu Wu, Junmei Wang, Zhenxing Wu, Shengyu Zhang, Yafeng Deng, Yu Kang, Dong-Sheng Cao, Chang-Yu Hsieh, Ting-Jun Hou
ALipSol: An Attention-Driven Mixture-of-Experts Model for Lipophilicity and Solubility Prediction. Journal of chemical information and modeling (2022)
Bo Zhang, Zhengzhong Kang, Junqiao Zhang, Yu Kang, Li-Jun Liang, Yingchun Liu, Qi Wang
Simultaneous binding mechanism of multiple substrates for multidrug resistance transporter P-glycoprotein. Physical chemistry chemical physics : PCCP 23 (8) (2021)
Wenchao Wang, Ying Zhang, Hong Zhao, Xinlei Zhuang, Haoting Wang, Kaifeng He, Wanting Xu, Yu Kang, Shuqing Chen, Su Zeng, Zhongying Ru
Real-time imaging of cell-surface proteins with antibody-based fluorogenic probes. Chemical science 12 (40) (2021)
Jiu-Tao Hang, Yu Kang, Guang-Kui Xu, Huajian Gao
A hierarchical cellular structural model to unravel the universal power-law rheological behavior of living cells. Nature communications 12 (1) (2021)
Qing Ye, Chang-Yu Hsieh, Ziyi Yang, Yu Kang, Jiming Chen, Dong-Sheng Cao, Shibo He, Ting-Jun Hou
A unified drug-target interaction prediction framework based on knowledge graph and recommendation system. Nature communications 12 (1) (2021)
Zhe Wang, Xuwen Wang, Yu Kang, Haiyang Zhong, Chao Shen, Xiaojun Yao, Dong-Sheng Cao, Ting-Jun Hou
Binding affinity and dissociation pathway predictions for a series of USP7 inhibitors with pyrimidinone scaffold by multiple computational methods. Physical chemistry chemical physics : PCCP 22 (10) (2020)

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Publication Activity (10 Years)

Top Topics

Top Venues

Yu Kang