Huiyong Sun

38 papers Journal 36Unranked 2
YearRankTypeTitle / Venue / Authors
2026 J jnl
Understanding the Kinetic Mechanism of Ligands Stabilizing the RAS-CYPA Interaction.
J. Chem. Inf. Model.
Kexin Xu, Mingyun Shen, Zhe Wang, Sutong Xiang, Qirui Deng, Kaimo Yang, Zhiliang Jiang, Zihao Wang, Chen Yin, Tingjun Hou, Huiyong Sun
2025 J jnl
A Unified Deep Graph Model for Identifying the Molecular Categories of Ligands Targeting Nuclear Receptors.
J. Chem. Inf. Model.
Kaimo Yang, Dejun Jiang, Qirui Deng, Sutong Xiang, Jingxuan Ge, Kexin Xu, Zhiliang Jiang, Zihao Wang, Chen Yin, Youqiao Qian, Tingjun Hou, Huiyong Sun
2025 J jnl
Benchmarking AI-powered docking methods from the perspective of virtual screening.
Nat. Mac. Intell.
Shukai Gu, Chao Shen, Xujun Zhang, Huiyong Sun, Heng Cai, Hao Luo, Huifeng Zhao, Bo Liu, Hongyan Du, Yihao Zhao, Chenggong Fu, Silong Zhai, Yafeng Deng, Huanxiang Liu, Tingjun Hou, Yu Kang
2025 J jnl
ChargeNet: E(3) Equivariant Graph Attention Network for Atomic Charge Prediction.
J. Chem. Inf. Model.
Qiaolin Gou, Qun Su, Jike Wang, Hui Zhang, Huiyong Sun, Xujun Zhang, Linlong Jiang, Meijing Fang, Yu Kang, Huanxiang Liu, Tingjun Hou, Chang-Yu Hsieh
2024 J jnl
Characterizing the Cooperative Effect of PROTAC Systems with End-Point Binding Free Energy Calculation.
J. Chem. Inf. Model.
Kexin Xu, Zhe Wang, Sutong Xiang, Rongfan Tang, Qirui Deng, Jingxuan Ge, Zhiliang Jiang, Kaimo Yang, Tingjun Hou, Huiyong Sun
2024 J jnl
Elucidating the Selective Mechanism of Drugs Targeting Cyclin-Dependent Kinases with Integrated MetaD-US Simulation.
J. Chem. Inf. Model.
Lingling Wang, Shu Li, Sutong Xiang, Huanxiang Liu, Huiyong Sun
2024 J jnl
RLpMIEC: High-Affinity Peptide Generation Targeting Major Histocompatibility Complex-I Guided and Interpreted by Interaction Spectrum-Navigated Reinforcement Learning.
J. Chem. Inf. Model.
Qirui Deng, Zhe Wang, Sutong Xiang, Qinghua Wang, Yifei Liu, Tingjun Hou, Huiyong Sun
2024 J jnl
TransfIGN: A Structure-Based Deep Learning Method for Modeling the Interaction between HLA-A*02:01 and Antigen Peptides.
J. Chem. Inf. Model.
Nanqi Hong, Dejun Jiang, Zhe Wang, Huiyong Sun, Hao Luo, Lingjie Bao, Mingli Song, Yu Kang, Tingjun Hou
2023 J jnl
Cooperation of structural motifs controls drug selectivity in cyclin-dependent kinases: an advanced theoretical analysis.
Briefings Bioinform.
Lingling Wang, Lei Xu, Zhe Wang, Tingjun Hou, Haiping Hao, Huiyong Sun
2023 J jnl
Exhaustively Exploring the Prevalent Interaction Pathways of Ligands Targeting the Ligand-Binding Pocket of Farnesoid X Receptor
J. Chem. Inf. Model.
Sutong Xiang, Zhe Wang, Rongfan Tang, Lingling Wang, Qinghua Wang, Yang Yu, Qirui Deng, Tingjun Hou, Haiping Hao, Huiyong Sun
2023 J jnl
Molecular Generation with Reduced Labeling through Constraint Architecture.
J. Chem. Inf. Model.
Jike Wang, Yundian Zeng, Huiyong Sun, Junmei Wang, Xiaorui Wang, Ruofan Jin, Mingyang Wang, Xujun Zhang, Dong-Sheng Cao, Xi Chen, Chang-Yu Hsieh, Tingjun Hou
2022 — conf
Building a Corpus for Chinese Causality Extraction in Futures Domain.
CLSW (2)
Huiyong Sun, Yuxiang Jia, Xiaojing Du, Shuai Cao, Hongying Zan
2022 J jnl
Characterizing the stabilization effects of stabilizers in protein-protein systems with end-point binding free energy calculations.
Briefings Bioinform.
Rongfan Tang, Pengcheng Chen, Zhe Wang, Lingling Wang, Haiping Hao, Tingjun Hou, Huiyong Sun
2022 J jnl
Comprehensive assessment of deep generative architectures for de novo drug design.
Briefings Bioinform.
Mingyang Wang, Huiyong Sun, Jike Wang, Jinping Pang, Xin Chai, Lei Xu, Honglin Li, Dongsheng Cao, Tingjun Hou
2022 J jnl
Determination of Molecule Category of Ligands Targeting the Ligand-Binding Pocket of Nuclear Receptors with Structural Elucidation and Machine Learning.
J. Chem. Inf. Model.
Qinghua Wang, Zhe Wang, Sheng Tian, Lingling Wang, Rongfan Tang, Yang Yu, Jingxuan Ge, Tingjun Hou, Haiping Hao, Huiyong Sun
2022 J jnl
Exploring PI3Kγ binding preference with Eganelisib, Duvelisib, and Idelalisib
Comput. Biol. Medicine
Lei Jia, Lingling Wang, Yingmin Jiang, Lei Xu, Yanfei Cai, Yun Chen, Jian Jin, Huiyong Sun, Jingyu Zhu
2022 J jnl
Out-of-the-box deep learning prediction of quantum-mechanical partial charges by graph representation and transfer learning.
Briefings Bioinform.
Dejun Jiang, Huiyong Sun, Jike Wang, Chang-Yu Hsieh, Yuquan Li, Zhenxing Wu, Dong-Sheng Cao, Jian Wu, Tingjun Hou
2022 J jnl
Predicting the mutation effects of protein-ligand interactions via end-point binding free energy calculations: strategies and analyses.
J. Cheminformatics
Yang Yu, Zhe Wang, Lingling Wang, Sheng Tian, Tingjun Hou, Huiyong Sun
2022 J jnl
fastDRH: a webserver to predict and analyze protein-ligand complexes based on molecular docking and MM/PB(GB)SA computation.
Briefings Bioinform.
Zhe Wang, Hong Pan, Huiyong Sun, Yu Kang, Huanxiang Liu, Dongsheng Cao, Tingjun Hou
2021 — conf
Causality Extraction in Futures Domain.
IALP
Yuxiang Jia, Le Kang, Huiyong Sun, Xiaojing Du, Shuai Cao, Hongying Zan, Fang Li
2021 J jnl
DeepAtomicCharge: a new graph convolutional network-based architecture for accurate prediction of atomic charges.
Briefings Bioinform.
Jike Wang, Dong-Sheng Cao, Cunchen Tang, Lei Xu, Qiaojun He, Bo Yang, Xi Chen, Huiyong Sun, Tingjun Hou
2021 J jnl
VAD-MM/GBSA: A Variable Atomic Dielectric MM/GBSA Model for Improved Accuracy in Protein-Ligand Binding Free Energy Calculations.
J. Chem. Inf. Model.
Ercheng Wang, Weitao Fu, Dejun Jiang, Huiyong Sun, Junmei Wang, Xujun Zhang, Gaoqi Weng, Hui Liu, Peng Tao, Tingjun Hou
2020 J jnl
Development and Evaluation of MM/GBSA Based on a Variable Dielectric GB Model for Predicting Protein-Ligand Binding Affinities.
J. Chem. Inf. Model.
Ercheng Wang, Hui Liu, Junmei Wang, Gaoqi Weng, Huiyong Sun, Zhe Wang, Yu Kang, Tingjun Hou
2020 J jnl
Fast and accurate prediction of partial charges using Atom-Path-Descriptor-based machine learning.
Bioinform.
Jike Wang, Dong-Sheng Cao, Cunchen Tang, Xi Chen, Huiyong Sun, Tingjun Hou
2019 J jnl
Communication between the Ligand-Binding Pocket and the Activation Function-2 Domain of Androgen Receptor Revealed by Molecular Dynamics Simulations.
J. Chem. Inf. Model.
Ye Jin, Mojie Duan, Xuwen Wang, Xiaotian Kong, Wenfang Zhou, Huiyong Sun, Hui Liu, Dan Li, Huidong Yu, Youyong Li, Tingjun Hou
2018 J jnl
Cheminformatic Insight into the Differences between Terrestrial and Marine Originated Natural Products.
J. Chem. Inf. Model.
Jun Shang, Ben Hu, Junmei Wang, Feng Zhu, Yu Kang, Dan Li, Huiyong Sun, De-Xin Kong, Tingjun Hou
2018 J jnl
Discovery of Novel Androgen Receptor Ligands by Structure-based Virtual Screening and Bioassays.
Genom. Proteom. Bioinform.
Wenfang Zhou, Mojie Duan, Weitao Fu, Jinping Pang, Qin Tang, Huiyong Sun, Lei Xu, Shan Chang, Dan Li, Tingjun Hou
2018 J jnl
Molecular Dynamics Simulations Revealed the Regulation of Ligands to the Interactions between Androgen Receptor and Its Coactivator.
J. Chem. Inf. Model.
Na Liu, Wenfang Zhou, Yue Guo, Junmei Wang, Weitao Fu, Huiyong Sun, Dan Li, Mojie Duan, Tingjun Hou
2017 J jnl
Characterizing Drug-Target Residence Time with Metadynamics: How To Achieve Dissociation Rate Efficiently without Losing Accuracy against Time-Consuming Approaches.
J. Chem. Inf. Model.
Huiyong Sun, Youyong Li, Mingyun Shen, Dan Li, Yu Kang, Tingjun Hou
2017 J jnl
Comparative analyses of structural features and scaffold diversity for purchasable compound libraries.
J. Cheminformatics
Jun Shang, Huiyong Sun, Hui Liu, Fu Chen, Sheng Tian, Peichen Pan, Dan Li, De-Xin Kong, Tingjun Hou
2017 J jnl
HawkRank: a new scoring function for protein-protein docking based on weighted energy terms.
J. Cheminformatics
Ting Feng, Fu Chen, Yu Kang, Huiyong Sun, Hui Liu, Dan Li, Feng Zhu, Tingjun Hou
2016 J jnl
ADMET evaluation in drug discovery: 15. Accurate prediction of rat oral acute toxicity using relevance vector machine and consensus modeling.
J. Cheminformatics
Tailong Lei, Youyong Li, Yunlong Song, Dan Li, Huiyong Sun, Tingjun Hou
2015 J jnl
Identification and Preliminary SAR Analysis of Novel Type-I Inhibitors of TIE-2 via Structure-Based Virtual Screening and Biological Evaluation in in vitro Models.
J. Chem. Inf. Model.
Peichen Pan, Sheng Tian, Huiyong Sun, Xiaotian Kong, Wenfang Zhou, Dan Li, Youyong Li, Tingjun Hou
2014 J jnl
Assessing an Ensemble Docking-Based Virtual Screening Strategy for Kinase Targets by Considering Protein Flexibility.
J. Chem. Inf. Model.
Sheng Tian, Huiyong Sun, Peichen Pan, Dan Li, Xuechu Zhen, Youyong Li, Tingjun Hou
2014 J jnl
P-loop Conformation Governed Crizotinib Resistance in G2032R-Mutated ROS1 Tyrosine Kinase: Clues from Free Energy Landscape.
PLoS Comput. Biol.
Huiyong Sun, Youyong Li, Sheng Tian, Junmei Wang, Tingjun Hou
2013 J jnl
Development and Evaluation of an Integrated Virtual Screening Strategy by Combining Molecular Docking and Pharmacophore Searching Based on Multiple Protein Structures.
J. Chem. Inf. Model.
Sheng Tian, Huiyong Sun, Youyong Li, Peichen Pan, Dan Li, Tingjun Hou
2013 J jnl
Insight into Crizotinib Resistance Mechanisms Caused by Three Mutations in ALK Tyrosine Kinase using Free Energy Calculation Approaches.
J. Chem. Inf. Model.
Huiyong Sun, Youyong Li, Dan Li, Tingjun Hou
2013 J jnl
Molecular Principle of Topotecan Resistance by Topoisomerase I Mutations through Molecular Modeling Approaches.
J. Chem. Inf. Model.
Peichen Pan, Youyong Li, Huidong Yu, Huiyong Sun, Tingjun Hou