Yu Kang

ResearcherID Loop profile ORCID

Publication Activity (10 Years)

Years Active: 2020-2024
Publications (10 Years): 81

Top Topics

Binding Protein

Top Venues

Journal of chemical information and modeling

Journal of medicinal chemistry

Chemical science

Nature communications

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

Publications

Ruofan Jin, Qing Ye, Jike Wang, Zheng Cao, Dejun Jiang, Tianyue Wang, Yu Kang, Wanting Xu, Chang-Yu Hsieh, Ting-Jun Hou
AttABseq: an attention-based deep learning prediction method for antigen-antibody binding affinity changes based on protein sequences. Briefings in bioinformatics 25 (4) (2024)
Liu Yang, Xueping Hu, Yang Lu, Ruolan Xu, Yaping Xu, WanLi Ma, Md Shah Alam, Tian-Yu Zhang, Xin Chai, Yixuan Lei, Qing Ye, Xiao-Wu Dong, Yu Kang, Jinxin Che, Ting-Jun Hou, Dan Li
Discovery of N -(1-(6-Oxo-1,6-dihydropyrimidine)-pyrazole) Acetamide Derivatives as Novel Noncovalent DprE1 Inhibitors against Mycobacterium tuberculosis . Journal of medicinal chemistry 67 (3) (2024)
Gaoqi Weng, Huifeng Zhao, Dou Nie, Haotian Zhang, Liwei Liu, Ting-Jun Hou, Yu Kang
RediscMol: Benchmarking Molecular Generation Models in Biological Properties. Journal of medicinal chemistry 67 (2) (2024)
Liu Yang, Xueping Hu, Yang Lu, Ruolan Xu, Yaping Xu, WanLi Ma, Md Shah Alam, Tian-Yu Zhang, Xin Chai, Yixuan Lei, Qing Ye, Xiao-Wu Dong, Yu Kang, Jinxin Che, Ting-Jun Hou, Dan Li
Discovery of N -(1-(6-Oxo-1,6-dihydropyrimidine)-pyrazole) Acetamide Derivatives as Novel Noncovalent DprE1 Inhibitors against Mycobacterium tuberculosis . Journal of medicinal chemistry 67 (3) (2024)
Chao Shen, Jianfei Song, Chang-Yu Hsieh, Dong-Sheng Cao, Yu Kang, Wenling Ye, Zhenxing Wu, Jike Wang, Odin Zhang, Xujun Zhang, Hao Zeng, Heng Cai, Yu Chen, Linkang Chen, Hao Luo, Xinda Zhao, Tianye Jian, Tong Chen, De-Jun Jiang, Mingyang Wang, Qing Ye, Jialu Wu, Hongyan Du, Hui Shi, Yafeng Deng, Ting-Jun Hou
DrugFlow: An AI-Driven One-Stop Platform for Innovative Drug Discovery. Journal of chemical information and modeling 64 (14) (2024)
Xujun Zhang, Chao Shen, Haotian Zhang, Yu Kang, Chang-Yu Hsieh, Ting-Jun Hou
Advancing Ligand Docking through Deep Learning: Challenges and Prospects in Virtual Screening. Accounts of chemical research (2024)
Tianyue Wang, Langcheng Wang, Xujun Zhang, Chao Shen, Odin Zhang, Jike Wang, Jialu Wu, Ruofan Jin, Donghao Zhou, Shicheng Chen, Liwei Liu, Xiaorui Wang, Chang-Yu Hsieh, Guangyong Chen, Peichen Pan, Yu Kang, Ting-Jun Hou
Comprehensive assessment of protein loop modeling programs on large-scale datasets: prediction accuracy and efficiency. Briefings in bioinformatics 25 (1) (2024)
Huifeng Zhao, De-Jun Jiang, Chao Shen, Jintu Zhang, Xujun Zhang, Xiaorui Wang, Dou Nie, Ting-Jun Hou, Yu Kang
Comprehensive Evaluation of 10 Docking Programs on a Diverse Set of Protein-Cyclic Peptide Complexes. Journal of chemical information and modeling (2024)
Shukai Gu, Yuwei Yang, Yihao Zhao, Jiayue Qiu, Xiaorui Wang, Henry Hoi Yee Tong, Liwei Liu, Xiaozhe Wan, Huan-Xiang Liu, Ting-Jun Hou, Yu Kang
Evaluation of AlphaFold2 Structures for Hit Identification across Multiple Scenarios. Journal of chemical information and modeling (2024)
Shukai Gu, Yuwei Yang, Yihao Zhao, Jiayue Qiu, Xiaorui Wang, Henry Hoi Yee Tong, Liwei Liu, Xiaozhe Wan, Huan-Xiang Liu, Ting-Jun Hou, Yu Kang
Evaluation of AlphaFold2 Structures for Hit Identification across Multiple Scenarios. Journal of chemical information and modeling 64 (9) (2024)
Huifeng Zhao, De-Jun Jiang, Chao Shen, Jintu Zhang, Xujun Zhang, Xiaorui Wang, Dou Nie, Ting-Jun Hou, Yu Kang
Comprehensive Evaluation of 10 Docking Programs on a Diverse Set of Protein-Cyclic Peptide Complexes. Journal of chemical information and modeling 64 (6) (2024)
Gaoqi Weng, Huifeng Zhao, Dou Nie, Haotian Zhang, Liwei Liu, Ting-Jun Hou, Yu Kang
RediscMol: Benchmarking Molecular Generation Models in Biological Properties. Journal of medicinal chemistry 67 (2) (2024)
Ruofan Jin, Qing Ye, Jike Wang, Zheng Cao, Dejun Jiang, Tianyue Wang, Yu Kang, Wanting Xu, Chang-Yu Hsieh, Ting-Jun Hou
AttABseq: an attention-based deep learning prediction method for antigen-antibody binding affinity changes based on protein sequences. Briefings in bioinformatics 25 (4) (2024)
Renling Hu, Jintu Zhang, Yu Kang, Zhe Wang, Peichen Pan, Yafeng Deng, Chang-Yu Hsieh, Ting-Jun Hou
Comprehensive, Open-Source, and Automated Workflow for Multisite λ-Dynamics in Lead Optimization. Journal of chemical theory and computation 20 (3) (2024)
Tianyue Wang, Langcheng Wang, Xujun Zhang, Chao Shen, Odin Zhang, Jike Wang, Jialu Wu, Ruofan Jin, Donghao Zhou, Shicheng Chen, Liwei Liu, Xiaorui Wang, Chang-Yu Hsieh, Guangyong Chen, Peichen Pan, Yu Kang, Ting-Jun Hou
Comprehensive assessment of protein loop modeling programs on large-scale datasets: prediction accuracy and efficiency. Briefings in bioinformatics 25 (1) (2024)
Mingyang Wang, Zhengjian Wu, Jike Wang, Gaoqi Weng, Yu Kang, Peichen Pan, Dan Li, Yafeng Deng, Xiaojun Yao, Zhitong Bing, Chang-Yu Hsieh, Ting-Jun Hou
Genetic Algorithm-Based Receptor Ligand: A Genetic Algorithm-Guided Generative Model to Boost the Novelty and Drug-Likeness of Molecules in a Sampling Chemical Space. Journal of chemical information and modeling 64 (4) (2024)
Liu Yang, Xueping Hu, Yang Lu, Ruolan Xu, Yaping Xu, WanLi Ma, Md Shah Alam, Tian-Yu Zhang, Xin Chai, Yixuan Lei, Qing Ye, Xiao-Wu Dong, Yu Kang, Jinxin Che, Ting-Jun Hou, Dan Li
Discovery of N -(1-(6-Oxo-1,6-dihydropyrimidine)-pyrazole) Acetamide Derivatives as Novel Noncovalent DprE1 Inhibitors against Mycobacterium tuberculosis . Journal of medicinal chemistry 67 (3) (2024)
Renling Hu, Jintu Zhang, Yu Kang, Zhe Wang, Peichen Pan, Yafeng Deng, Chang-Yu Hsieh, Ting-Jun Hou
Comprehensive, Open-Source, and Automated Workflow for Multisite λ-Dynamics in Lead Optimization. Journal of chemical theory and computation 20 (3) (2024)
Nanqi Hong, De-Jun Jiang, Zhe Wang, Huiyong Sun, Hao Luo, Lingjie Bao, Mingli Song, Yu Kang, Ting-Jun Hou
TransfIGN: A Structure-Based Deep Learning Method for Modeling the Interaction between HLA-A*02:01 and Antigen Peptides. Journal of chemical information and modeling 64 (13) (2024)
Mingyang Wang, Zhengjian Wu, Jike Wang, Gaoqi Weng, Yu Kang, Peichen Pan, Dan Li, Yafeng Deng, Xiaojun Yao, Zhitong Bing, Chang-Yu Hsieh, Ting-Jun Hou
Genetic Algorithm-Based Receptor Ligand: A Genetic Algorithm-Guided Generative Model to Boost the Novelty and Drug-Likeness of Molecules in a Sampling Chemical Space. Journal of chemical information and modeling 64 (4) (2024)
Tianyue Wang, Langcheng Wang, Xujun Zhang, Chao Shen, Odin Zhang, Jike Wang, Jialu Wu, Ruofan Jin, Donghao Zhou, Shicheng Chen, Liwei Liu, Xiaorui Wang, Chang-Yu Hsieh, Guangyong Chen, Peichen Pan, Yu Kang, Ting-Jun Hou
Comprehensive assessment of protein loop modeling programs on large-scale datasets: prediction accuracy and efficiency. Briefings in bioinformatics 25 (1) (2024)
Chao Shen, Jianfei Song, Chang-Yu Hsieh, Dong-Sheng Cao, Yu Kang, Wenling Ye, Zhenxing Wu, Jike Wang, Odin Zhang, Xujun Zhang, Hao Zeng, Heng Cai, Yu Chen, Linkang Chen, Hao Luo, Xinda Zhao, Tianye Jian, Tong Chen, De-Jun Jiang, Mingyang Wang, Qing Ye, Jialu Wu, Hongyan Du, Hui Shi, Yafeng Deng, Ting-Jun Hou
DrugFlow: An AI-Driven One-Stop Platform for Innovative Drug Discovery. Journal of chemical information and modeling (2024)
Liu Yang, Xueping Hu, Yang Lu, Ruolan Xu, Yaping Xu, WanLi Ma, Md Shah Alam, Tian-Yu Zhang, Xin Chai, Yixuan Lei, Qing Ye, Xiao-Wu Dong, Yu Kang, Jinxin Che, Ting-Jun Hou, Dan Li
Discovery of N -(1-(6-Oxo-1,6-dihydropyrimidine)-pyrazole) Acetamide Derivatives as Novel Noncovalent DprE1 Inhibitors against Mycobacterium tuberculosis . Journal of medicinal chemistry (2024)
Xujun Zhang, Chao Shen, Haotian Zhang, Yu Kang, Chang-Yu Hsieh, Ting-Jun Hou
Advancing Ligand Docking through Deep Learning: Challenges and Prospects in Virtual Screening. Accounts of chemical research 57 (10) (2024)
Gaoqi Weng, Huifeng Zhao, Dou Nie, Haotian Zhang, Liwei Liu, Ting-Jun Hou, Yu Kang
RediscMol: Benchmarking Molecular Generation Models in Biological Properties. Journal of medicinal chemistry (2024)
Mingyang Wang, Zhengjian Wu, Jike Wang, Gaoqi Weng, Yu Kang, Peichen Pan, Dan Li, Yafeng Deng, Xiaojun Yao, Zhitong Bing, Chang-Yu Hsieh, Ting-Jun Hou
Genetic Algorithm-Based Receptor Ligand: A Genetic Algorithm-Guided Generative Model to Boost the Novelty and Drug-Likeness of Molecules in a Sampling Chemical Space. Journal of chemical information and modeling 64 (4) (2024)
Xujun Zhang, Chao Shen, Haotian Zhang, Yu Kang, Chang-Yu Hsieh, Ting-Jun Hou
Advancing Ligand Docking through Deep Learning: Challenges and Prospects in Virtual Screening. Accounts of chemical research 57 (10) (2024)
Mingyang Wang, Zhengjian Wu, Jike Wang, Gaoqi Weng, Yu Kang, Peichen Pan, Dan Li, Yafeng Deng, Xiaojun Yao, Zhitong Bing, Chang-Yu Hsieh, Ting-Jun Hou
Genetic Algorithm-Based Receptor Ligand: A Genetic Algorithm-Guided Generative Model to Boost the Novelty and Drug-Likeness of Molecules in a Sampling Chemical Space. Journal of chemical information and modeling (2024)
Shukai Gu, Yuwei Yang, Yihao Zhao, Jiayue Qiu, Xiaorui Wang, Henry Hoi Yee Tong, Liwei Liu, Xiaozhe Wan, Huan-Xiang Liu, Ting-Jun Hou, Yu Kang
Evaluation of AlphaFold2 Structures for Hit Identification across Multiple Scenarios. Journal of chemical information and modeling 64 (9) (2024)
Xujun Zhang, Chao Shen, Haotian Zhang, Yu Kang, Chang-Yu Hsieh, Ting-Jun Hou
Advancing Ligand Docking through Deep Learning: Challenges and Prospects in Virtual Screening. Accounts of chemical research 57 (10) (2024)
Huifeng Zhao, De-Jun Jiang, Chao Shen, Jintu Zhang, Xujun Zhang, Xiaorui Wang, Dou Nie, Ting-Jun Hou, Yu Kang
Comprehensive Evaluation of 10 Docking Programs on a Diverse Set of Protein-Cyclic Peptide Complexes. Journal of chemical information and modeling 64 (6) (2024)
Huifeng Zhao, De-Jun Jiang, Chao Shen, Jintu Zhang, Xujun Zhang, Xiaorui Wang, Dou Nie, Ting-Jun Hou, Yu Kang
Comprehensive Evaluation of 10 Docking Programs on a Diverse Set of Protein-Cyclic Peptide Complexes. Journal of chemical information and modeling 64 (6) (2024)
Nanqi Hong, De-Jun Jiang, Zhe Wang, Huiyong Sun, Hao Luo, Lingjie Bao, Mingli Song, Yu Kang, Ting-Jun Hou
TransfIGN: A Structure-Based Deep Learning Method for Modeling the Interaction between HLA-A*02:01 and Antigen Peptides. Journal of chemical information and modeling (2024)
Liu Yang, Xueping Hu, Yang Lu, Ruolan Xu, Yaping Xu, WanLi Ma, Md Shah Alam, Tian-Yu Zhang, Xin Chai, Yixuan Lei, Qing Ye, Xiao-Wu Dong, Yu Kang, Jinxin Che, Ting-Jun Hou, Dan Li
Discovery of N -(1-(6-Oxo-1,6-dihydropyrimidine)-pyrazole) Acetamide Derivatives as Novel Noncovalent DprE1 Inhibitors against Mycobacterium tuberculosis . Journal of medicinal chemistry 67 (3) (2024)
Renling Hu, Jintu Zhang, Yu Kang, Zhe Wang, Peichen Pan, Yafeng Deng, Chang-Yu Hsieh, Ting-Jun Hou
Comprehensive, Open-Source, and Automated Workflow for Multisite λ-Dynamics in Lead Optimization. Journal of chemical theory and computation (2024)
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)
Heng Cai, Chao Shen, Tianye Jian, Xujun Zhang, Tong Chen, Xiaoqi Han, Zhuo Yang, Wei Dang, Chang-Yu Hsieh, Yu Kang, Peichen Pan, Xiangyang Ji, Jianfei Song, Ting-Jun Hou, Yafeng Deng
CarsiDock: a deep learning paradigm for accurate protein-ligand docking and screening based on large-scale pre-training. Chemical science 15 (4) (2023)
Heng Cai, Chao Shen, Tianye Jian, Xujun Zhang, Tong Chen, Xiaoqi Han, Zhuo Yang, Wei Dang, Chang-Yu Hsieh, Yu Kang, Peichen Pan, Xiangyang Ji, Jianfei Song, Ting-Jun Hou, Yafeng Deng
CarsiDock: a deep learning paradigm for accurate protein-ligand docking and screening based on large-scale pre-training. Chemical science 15 (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)
Tiantao Liu, Zheng Cao, Yuansheng Huang, Yue Wan, Jian Wu, Chang-Yu Hsieh, Ting-Jun Hou, Yu Kang
SynCluster: Reaction Type Clustering and Recommendation Framework for Synthesis Planning. JACS Au 3 (12) (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)
Xujun Zhang, Odin Zhang, Chao Shen, Wanglin Qu, Shicheng Chen, Hanqun Cao, Yu Kang, Zhe Wang, Ercheng Wang, Jintu Zhang, Yafeng Deng, Furui Liu, Tianyue Wang, Hongyan Du, Langcheng Wang, Peichen Pan, Guangyong Chen, Chang-Yu Hsieh, Ting-Jun Hou
Efficient and accurate large library ligand docking with KarmaDock. Nature computational science 3 (9) (2023)
Zhenxing Wu, Jike Wang, Hongyan Du, De-Jun 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, De-Jun 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)
Xujun Zhang, Odin Zhang, Chao Shen, Wanglin Qu, Shicheng Chen, Hanqun Cao, Yu Kang, Zhe Wang, Ercheng Wang, Jintu Zhang, Yafeng Deng, Furui Liu, Tianyue Wang, Hongyan Du, Langcheng Wang, Peichen Pan, Guangyong Chen, Chang-Yu Hsieh, Ting-Jun Hou
Efficient and accurate large library ligand docking with KarmaDock. Nature computational science 3 (9) (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)
Xujun Zhang, Odin Zhang, Chao Shen, Wanglin Qu, Shicheng Chen, Hanqun Cao, Yu Kang, Zhe Wang, Ercheng Wang, Jintu Zhang, Yafeng Deng, Furui Liu, Tianyue Wang, Hongyan Du, Langcheng Wang, Peichen Pan, Guangyong Chen, Chang-Yu Hsieh, Ting-Jun Hou
Efficient and accurate large library ligand docking with KarmaDock. Nature computational science 3 (9) (2023)
Zhenxing Wu, Jike Wang, Hongyan Du, De-Jun 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, De-Jun 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, De-Jun 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)
Tiantao Liu, Zheng Cao, Yuansheng Huang, Yue Wan, Jian Wu, Chang-Yu Hsieh, Ting-Jun Hou, Yu Kang
SynCluster: Reaction Type Clustering and Recommendation Framework for Synthesis Planning. JACS Au 3 (12) (2023)
Odin Zhang, Tianyue Wang, Gaoqi Weng, De-Jun Jiang, Ning Wang, Xiaorui Wang, Huifeng Zhao, Jialu Wu, Ercheng Wang, Guangyong Chen, Yafeng Deng, Peichen Pan, Yu Kang, Chang-Yu Hsieh, Ting-Jun Hou
Learning on topological surface and geometric structure for 3D molecular generation. Nature computational science 3 (10) (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)
Odin Zhang, Tianyue Wang, Gaoqi Weng, De-Jun Jiang, Ning Wang, Xiaorui Wang, Huifeng Zhao, Jialu Wu, Ercheng Wang, Guangyong Chen, Yafeng Deng, Peichen Pan, Yu Kang, Chang-Yu Hsieh, Ting-Jun Hou
Learning on topological surface and geometric structure for 3D molecular generation. Nature computational science 3 (10) (2023)
Tiantao Liu, Zheng Cao, Yuansheng Huang, Yue Wan, Jian Wu, Chang-Yu Hsieh, Ting-Jun Hou, Yu Kang
SynCluster: Reaction Type Clustering and Recommendation Framework for Synthesis Planning. JACS Au 3 (12) (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)
Odin Zhang, Tianyue Wang, Gaoqi Weng, De-Jun Jiang, Ning Wang, Xiaorui Wang, Huifeng Zhao, Jialu Wu, Ercheng Wang, Guangyong Chen, Yafeng Deng, Peichen Pan, Yu Kang, Chang-Yu Hsieh, Ting-Jun Hou
Learning on topological surface and geometric structure for 3D molecular generation. Nature computational science 3 (10) (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)