孙慧涌｜中国药科大学｜学者主页

精选作品

期刊论文

2026

Predicting the Post-translational Modification Effects on Protein−Ligand Interactions via End-Point Binding Free Energy Calculation: Database Creation and Strategy Optimization

Zihao Wang, Xiaowei Xu, Zhe Wang, Kexin Xu, Kaimo Yang, Zhiliang Jiang, Chen Yin, Yiheng Wang, Yun Zhao, Zhengting Chen, Tingjun Hou, Huiyong Sun

Journal of Medicinal Chemistry

DOI

2026

A Novel FXR-Targeted DUBTAC and Its Applications in Cholestasis Therapy

Ming Cui, Bin Tang, Tingting Yao, Wenbin Shao, Qiuling Zheng, Huiyong Sun, Haiping Hao, Hao Wang, Xiaowei Xu

Journal of Medicinal Chemistry

DOI

2026

Understanding the Kinetic Mechanism of Ligands Stabilizing the RAS–CYPA Interaction

Kexin Xu, Mingyun Shen, Zhe Wang, Sutong Xiang, Qirui Deng, Kaimo Yang, Zhiliang Jiang, Zihao Wang, Chen Yin, Tingjun Hou, Huiyong Sun

Journal of Chemical Information and Modeling

DOI

2025

ChargeNet: E(3) Equivariant Graph Attention Network for Atomic Charge Prediction

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

Journal of Chemical Information and Modeling

DOI

2025

LumiCharge: Spherical Harmonic Convolutional Networks for Atomic Charge Prediction in Drug Discovery

Qun Su, Hui Zhang, Qiaolin Gou, Huiyong Sun, Meijing Fang, Xujun Zhang, Renling Hu, Yu Kang, Chang‐Yu Hsieh, Jike Wang, Tingjun Hou

The Journal of Physical Chemistry Letters

DOI

2025

A Unified Deep Graph Model for Identifying the Molecular Categories of Ligands Targeting Nuclear Receptors

Kaimo Yang, Dejun Jiang, Qirui Deng, Sutong Xiang, Jingxuan Ge, Kexin Xu, Zhiliang Jiang, Zi-Hao Wang, Chen Yin, Youqiao Qian, Tingjun Hou, Huiyong Sun

Journal of Chemical Information and Modeling

DOI

2025

Transient Cross-linking Mass Spectrometry: Taking Conformational Snapshots of Proteins

Yuxin Xie, Jiawen Wang, Lei Yang, Junjun Tao, Yuanyuan Xu, Yang Hu, Guiqing Zou, Yu Su, Meijun Liu, Huiyong Sun, Haiping Hao, Xiaowei Xu, Qiuling Zheng

Analytical Chemistry

DOI

2022

fastDRH: a webserver to predict and analyze protein–ligand complexes based on molecular docking and MM/PB(GB)SA computation

Zhe Wang, Hong Bo Pan, Huiyong Sun, Yu Kang, Huanxiang Liu, Dongsheng Cao, Tingjun Hou

Briefings in Bioinformatics

DOI

2022

Discovery of Small-Molecule Inhibitors of the PD-1/PD-L1 Axis That Promote PD-L1 Internalization and Degradation

Tianyu Wang, Shi Cai, Yao Cheng, Wanheng Zhang, Minmin Wang, Huiyong Sun, Binghua Guo, Zheng Li, Yibei Xiao, Sheng Jiang

Journal of Medicinal Chemistry

DOI

2019

Prediction of fibril formation by early-stage amyloid peptide aggregation

Jiaojiao Hu, Huiyong Sun, Haiping Hao, Qiuling Zheng

Journal of Pharmaceutical Analysis

DOI

2019

Voltage-gated sodium channels: structures, functions, and molecular modeling

Lei Xu, Xiaoqin Ding, Tianhu Wang, Shanzhi Mou, Huiyong Sun, Tingjun Hou

Drug Discovery Today

DOI

2018

Discovery of Novel Androgen Receptor Ligands by Structure-based Virtual Screening and Bioassays

Wenfang Zhou, Mojie Duan, Weitao Fu, Jinping Pang, Qin Tang, Huiyong Sun, Lei Xu, Shan Chang, Dan Li, Tingjun Hou

Genomics,Proteomics & Bioinformatics

2018

The impact of interior dielectric constant and entropic change on HIV-1 complex binding free energy prediction

Yuchen Li, Yalong Cong, Guoqiang Feng, Susu Zhong, John Z. H. Zhang, Huiyong Sun, Lili Duan

Structural Dynamics

DOI

2015

自由能计算方法在耐药性机制分析和遗传病治疗中的应用

孙慧涌

《苏州大学》

2012

成功药物靶标的SNP分析

孙慧涌

《山东理工大学》

会议论文

2019

熵效应对end-point结合自由能计算精度影响的系统评价

孙慧涌，侯廷军

《2019中国化学会第十五届全国计算（机）化学学术会议论文集》

DOI

2017

快速结合效应介导的crizotinib手性异构体在MTH1结合过程中的差异性

孙慧涌，侯廷军

《中国化学会第14届全国计算(机)化学学术会议暨分子模拟国际论坛会议手册》

2017

Comparative analyses of structural features and scaffold diversity for purchasable compound libraries

Jun Shang, Huiyong Sun, Hui Liu, Fu Chen, Sheng Tian, Peichen Pan, Dan Li, Dexin Kong, Tingjun Hou

《中国化学会第14届全国计算(机)化学学术会议暨分子模拟国际论坛》

2017

Development of Quantitative and Qualitative Prediction Models for Chemical-Induced Respiratory Toxicity

Tailong Lei, Fu Chen, Hui Liu, Huiyong Sun, Yu Kang, Dan Li, Youyong Li, Tingjun Hou

《中国化学会第14届全国计算(机)化学学术会议暨分子模拟国际论坛会议手册》

2016

使用相关向量机及一致性建模预测大鼠经口急性毒性

雷太龙，李有勇，宋云龙，李丹，孙慧涌，侯廷军

《中国化学会第30届学术年会摘要集-第二十五分会：化学信息学与化学计量学》

2016

高精度MIEC-SVM模型的构建及其在虚拟筛选中的应用

孙慧涌，侯廷军

《中国化学会第30届学术年会摘要集-第二十五分会：化学信息学与化学计量学》

2016

嘧啶类抑制剂与CDK2和CDK9选择性结合机理的理论研究

孔晓天，李有勇，侯廷军，Huiyong Sun，Peichen Pan，Dan Li

《中国化学会第30届学术年会摘要集-第二十五分会：化学信息学与化学计量学》

2014

P-loop构象介导的G2032R-ROS1酪氨酸激酶突变体对crizotinib的耐药性机理研究

孙慧涌，李有勇，侯廷军

《中国化学会第29届学术年会摘要集——第19分会：化学信息学与化学计量学》

预印本

2024

Discovery of a Novel Androgen Receptor Antagonist by Miec-Svm Model Based Virtual Screening and Bioassays

Xinyue Wang, Xin Chai, Luhu Shan, Xiaohong Xu, Lei Xu, Tingjun Hou, Huiyong Sun, Dan Li

SSRN Electronic Journal

DOI

2021

Exploring Binding Preference of Three Drugs Targeting Pi3Kγ via Energetic, Pharmacophore and Dissociation Pathway Analyses

Lei Jia, Lingling Wang, Yingmin Jiang, Lei Xu, Yanfei Cai, Yun Chen, Jian Jun Jin, Huiyong Sun, Jingyu Zhu

SSRN Electronic Journal

DOI

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