林建平｜南开大学｜学者主页

2026

Targeting the “Undruggable” STAT3 DBD: Free-Energy Perturbation-Guided Design of Covalent Micheliolide Derivatives Targeting Cysteine 367

Yangping Deng, Hengwei Bian, Fengyuan Zhang, Jianping Lin, Hongbo Li, Yuehua Chen, Jing Li, Jianshuang Guo, Haohao Fu

Journal of Chemical Information and Modeling

DOI

2026

Discovery of a Covalent Small-Molecule eEF1A1 Inhibitor via Structure-Based Virtual Screening

Yangping Deng, S P Li, Liang Wang, Jianping Lin, Haohao Fu, Jing Li, Yue Chen

Journal of Chemical Information and Modeling

DOI

2026

DCPM-ADMET: fusion of dual-component pre-trained model and molecular fingerprints to enhance drug ADMET properties prediction

Leilei Zhang, Yuchen Zeng, Yue Qi, Kaili Jiang, Xiaofei Zhou, Lu Liang, Jianping Lin

Journal of Cheminformatics

DOI

2026

Discovery of a Selective DNMT1 Degrader with a Unique Molecular Glue Mechanism as a Potential Therapeutic Agent for Acute Myeloid Leukemia

Lan Ma, Kun Zhang, Yubo Wang, Nan Zheng, Xiaoting Gu, Chao Li, Weiya Li, Ning Li, Yulin Liu, Zhongao Lu, Jianping Lin, Xin Wang, Jing Xu, Ziqi Huang, Xingli Zhao, Dongmei Li, Shuangwei Liu, Guang Yang

Journal of Medicinal Chemistry

DOI

2025

基于文本和图跨模态融合的药物靶标亲和力预测

杨巨成，任富顺，王林，林建平

《中国生物工程杂志》

2025

RetroScore: graph edit distance-guided retrosynthesis for accessibility scoring with route metrics

Sinuo Gao, Xiaofei Zhou, Liang Lu, Jianping Lin

Journal of Cheminformatics

DOI

2024

The Recognition Pathway of the SARS-CoV-2 Spike Receptor-Binding Domain to Human Angiotensin-Converting Enzyme 2

Can Peng, Xinyue Lv, Zhiqiang Zhang, Jianping Lin, Dongmei Li

Molecules

DOI

2023

Discovery of novel CDK2 inhibitors using multistage virtual screening and in vitro melanoma cell lines

Li-Hong Yang, Mukuo Wang, Beibei Li, Shang-Zhong Xu, Jianping Lin

The FASEB Journal

DOI

2022

The full activation mechanism of the adenosine A1 receptor revealed by GaMD and Su-GaMD simulations

Yang Li, Jixue Sun, Dong-Mei Li, Jianping Lin

Proceedings of the National Academy of Sciences of the United States of America

DOI

2022

DRDB: A Machine Learning Platform to Predict Chemical-Protein Interactions towards Diabetic Retinopathy

Yu Wei, Ruili Zhang, Xiaoqiang Li, Zhonglin Li, Kaimin Guo, Shanshan Li, Li Yan, Qian Zhao, Baijian Qu, Wen-jia Wang, Shuiping Zhou, He Sun, Jianping Lin, Yun-Hui Hu

Oxidative Medicine and Cellular Longevity

DOI

2022

Going Beyond the Local Catalytic Activity Space of Chitinase Using a Simulation-Based Iterative Saturation Mutagenesis Strategy

Jin-Long Li, Sijia Wang, Cui Liu, Yixin Li, Yu Wei, Gang Fu, Pi Liu, Hong-Wu Ma, Dawei Huang, Jianping Lin, Dawei Zhang

ACS Catalysis

DOI

2022

Interpretable-ADMET: a web service for ADMET prediction and optimization based on deep neural representation

Yu Wei, Shanshan Li, Zhonglin Li, Ziwei Wan, Jianping Lin

Bioinform.

DOI

2022

Large-scale comparison of machine learning algorithms for target prediction of natural products

L. Liang, Ye Liu, Bo Kang, Ru Wang, Meng Sun, Qi Wu, Xiang Meng, Jianping Lin

Briefings Bioinform.

DOI

2021

Directed Evolution and Rational Design of Mechanosensitive Channel MscCG2 for Improved Glutamate Excretion Efficiency.

Zhi-Hua Nie, Pi Liu, Yu Wang, Xuan Guo, Zi-yang Tan, Jie Shen, Z. Tang, Jianping Lin, Ji-Bin Sun, Ping Zheng, Lei-Lei Zhu

Journal of Agricultural and Food Chemistry

DOI

2021

Structure of Mycobacterium tuberculosis cytochrome bcc in complex with Q203 and TB47, two anti-TB drug candidates

Shan Zhou, Wei-Wei Wang, Xiaoting Zhou, Yuying Zhang, Yuezheng Lai, Yanting Tang, Jin-Xu Xu, Dong-Mei Li, Jianping Lin, Xiao-Lin Yang, T. Ran, Hongming Chen, L. Guddat, Quan Wang, Yan Gao, Z. Rao, H. Gong

eLife

DOI

2021

Identification of Novel Antagonists Targeting Cannabinoid Receptor 2 Using a Multi-Step Virtual Screening Strategy

Mukuo Wang, S. Hou, Ye Liu, Dong-Mei Li, Jianping Lin

Molecules

DOI

2021

Discovery of novel dual adenosine A1/A2A receptor antagonists using deep learning, pharmacophore modeling and molecular docking

Mukuo Wang, Shu-Fang Hou, Yu Wei, Dong-Mei Li, Jianping Lin

PLoS Comput. Biol.

DOI

2021

Author response: Structure of Mycobacterium tuberculosis cytochrome bcc in complex with Q203 and TB47, two anti-TB drug candidates

Shan Zhou, Weiwei Wang, Xiaoting Zhou, Yuying Zhang, Yuezheng Lai, Yanting Tang, Jinxu Xu, Dongmei Li, Jianping Lin, Xiaolin Yang, Ting Ran, Hongming Chen, Luke W. Guddat, Quan Wang, Yan Gao, Zihe Rao, Hongri Gong

DOI

2020

Efficient O-Glycosylation of Triterpenes Enabled by Protein Engineering of Plant Glycosyltransferase UGT74AC1

Jiao Li, Jiangang Yang, S. Mu, N. Shang, Cui Liu, Yueming Zhu, Yi Cai, Pi Liu, Jianping Lin, Wei-Dong Liu, Yuanxia Sun, Yanhe Ma

ACS Catalysis

DOI

2020

Molecular architecture of the acetohydroxyacid synthase holoenzyme.

Yingying Zhang, Yang Li, Xiao Liu, Jixue Sun, Xin Li, Jianping Lin, Xue Yang, Zhen Xi, Yuequan Shen

Biochemical Journal

DOI

2020

Crystal Structures of the C-Glycosyltransferase UGT708C1 from Buckwheat Provide Insights into the Mechanism of C-Glycosylation

Meizi Liu, Dandan Wang, Yang Li, Xue-Miao Li, Guang-Ning Zong, S. Fei, Xue Yang, Jianping Lin, Xiaoqiang Wang, Yuequan Shen

The Plant Cell

DOI

2020

High-Efficiency Secretion and Directed Evolution of Chitinase BcChiA1 in Bacillus subtilis for the Conversion of Chitinaceous Wastes Into Chitooligosaccharides

Sijia Wang, G. Fu, Jin-Long Li, Xun-Fan Wei, Huan Fang, Dawei Huang, Jianping Lin, Dawei Zhang

Frontiers in Bioengineering and Biotechnology

DOI

2020

Inverting the enantiopreference of nitrilase-catalyzed desymmetric hydrolysis of prochiral dinitriles by reshaping the binding pocket with a "mirror-image" strategy.

Shan-Shan Yu, Jin-Long Li, Pei-Yuan Yao, Jin-Hui Feng, Yun-Feng Cui, Jian-Jiong Li, Xiang-Tao Liu, Qia-Qing Wu, Jianping Lin, Dun-Ming Zhu

Angewandte Chemie

DOI

2020

Engineered LPMO Significantly Boosting Cellulase-Catalyzed Depolymerization of Cellulose.

Chao-Hui Cheng, J. Haider, Pi Liu, Jianhua Yang, Zi-yang Tan, Tianchen Huang, Jianping Lin, Min Jiang, Haifeng Liu, Lei-Lei Zhu

Journal of Agricultural and Food Chemistry

DOI

2020

Elucidating direct kinase targets of compound Danshen dropping pills employing archived data and prediction models

Tong-Xin Wang, L. Liang, Chunlai Zhao, Jia Sun, Hairong Wang, Wen-jia Wang, Jianping Lin, Yun-Hui Hu

Scientific Reports

DOI

2019

Targeting HIV/HCV Coinfection Using a Machine Learning-Based Multiple Quantitative Structure-Activity Relationships (Multiple QSAR) Method

Yu Wei, Wei Li, Tengfei Du, Zhangyong Hong, Jianping Lin

International Journal of Molecular Sciences

DOI

2019

Structural basis for neutralization of hepatitis A virus informs a rational design of highly potent inhibitors

Lei Cao, Pi Liu, Pan Yang, Qiang Gao, Hong Li, Yao Sun, Ling Zhu, Jianping Lin, D. Su, Z. Rao, Xiang-Xi Wang

PLoS Biology

DOI

2019

Constructing a synthetic pathway for acetyl-coenzyme A from one-carbon through enzyme design

Xiaoyun Lu, Yu-Wan Liu, Yiqun Yang, Shan-Shan Wang, Qian Wang, Xi-Ya Wang, Zhi-Hui Yan, Jian Cheng, Cui Liu, Xue Yang, Hao Luo, Sheng Yang, J. Gou, L. Ye, Lina Lu, Zhidan Zhang, Yu Guo, Yan Nie, Jianping Lin, Sheng Li, Chao-Guang Tian, T. Cai, Bing-Zhao Zhuo, Hong-Wu Ma, Wen Wang, Yanhe Ma, Yong-Jun Liu, Yin Li, Hui-Feng Jiang

Nature Communications

DOI

2019

Identification of new potent A1 adenosine receptor antagonists using a multistage virtual screening approach.

Yu Wei, Mukuo Wang, Yang Li, Zhangyong Hong, Dong-Mei Li, Jianping Lin

European journal of medicinal chemistry

DOI

2019

Bioactivity-explorer: a web application for interactive visualization and exploration of bioactivity data

L. Liang, Chunfeng Ma, Tengfei Du, Yufei Zhao, Xiaoyong Zhao, Mengmeng Liu, Zhonghua Wang, Jianping Lin

Journal of Cheminformatics

DOI

2019

A Synthetic Pathway for Acetyl-Coenzyme A Biosynthesis

Xinhui Lu, Y. Liu, Yunpeng Yang, Shao-Meng Wang, Qian-Fei Wang, Xi-Zhang Wang, Zhi-Hui Yan, Jing Cheng, Cong Liu, Xiaobo Yang, Hao Luo, Shi-He Yang, J. Gou, L. Ye, Lina Lu, Zhi-guo Zhang, Yugan Guo, Y. Nie, Jianping Lin, Shao-Hua Li, T. Cai, Hong-Wu Ma, W.-H. Wang, Yan Li, Hua-Liang Jiang, C. Tian

DOI

2019

The cryo-EM structure of HAV bound to a neutralizing antibody-F4

Lei Cao, Pi Liu, Pan Yang, Qiang Gao, Hong Li, Yao Sun, Ling Zhu, Jianping Lin, D. Su, Z. Rao, Xiang-Xi Wang

DOI

2019

The effect of dimerization on the activation and conformational dynamics of adenosine A1 receptor.

Yang Li, Mukuo Wang, N. Gao, Dong-Mei Li, Jianping Lin

Physical Chemistry, Chemical Physics - PCCP

DOI

2018

Biocatalytic Route to Chiral 2-Substituted-1,2,3,4-Tetrahydroquinolines Using Cyclohexylamine Oxidase Muteins

Pei-Yuan Yao, Peiqian Cong, Rui Gong, Jin-Long Li, Guang-Yue Li, Jie Ren, Jin-Hui Feng, Jianping Lin, P. Lau, Qia-Qing Wu, Dun-Ming Zhu

DOI

2018

Computer-aided design of short peptide ligands targeting tumor necrosis factor-alpha for adsorbent applications.

Jie Chen, Jixue Sun, Wenyan Han, Jian Chen, Wei-chao Wang, Guanghui Cheng, Jianping Lin, N. Ma, Hao Chen, L. Ou, Wen-Zhong Li

Journal of materials chemistry. B

DOI

2018

YaTCM: Yet another Traditional Chinese Medicine Database for Drug Discovery

Baiqing Li, Chunfeng Ma, Xiaoyong Zhao, Zhigang Hu, Tengfei Du, Xuanming Xu, Zhonghua Wang, Jianping Lin

Computational and Structural Biotechnology Journal

DOI

2018

GCDB: a glaucomatous chemogenomics database for in silico drug discovery

Yu Wei, Jin-Long Li, Baiqing Li, Chunfeng Ma, Xuanming Xu, Xu Wang, Aqin Liu, Tengfei Du, Zhonghua Wang, Zhangyong Hong, Jianping Lin

Database J. Biol. Databases Curation

DOI

2017

Identification of novel PAD4 inhibitors based on a pharmacophore model derived from transition state coordinates.

Yu Wei, Rui-Hua Liu, Cui Liu, Jin Jin, Dong-Mei Li, Jianping Lin

Journal of Molecular Graphics and Modelling

DOI

2017

Study of the mechanism of protonated histidine-induced conformational changes in the Zika virus dimeric envelope protein using accelerated molecular dynamic simulations.

Jixue Sun, Yang Li, Pi Liu, Jianping Lin

Journal of Molecular Graphics and Modelling

DOI

2017

Simultaneous engineering of an enzyme's entrance tunnel and active site: the case of monoamine oxidase MAO-N

Guang-Yue Li, Pei-Yuan Yao, Rui Gong, Jin-Long Li, Pi Liu, R. Lonsdale, Qia-Qing Wu, Jianping Lin, Dun-Ming Zhu, M. Reetz

Chemical Science

DOI

2017

Structure-based QSAR, molecule design and bioassays of protease-activated receptor 1 inhibitors

Wei-Long Zhong, Pi Liu, Qiang Zhang, Dong-Mei Li, Jianping Lin

Journal of Biomolecular Structure and Dynamics

DOI

2017

遷移状態座標から誘導された薬理作用団モデルに基づく新しいPAD4阻害剤の同定【Powered by NICT】

Yu Wei, Rui-Hua Liu, Cui Liu, Jin Jin, Dong-Mei Li, Jianping Lin

2017

Identification of a Different Agonist-Binding Site and Activation Mechanism of the Human P2Y1 Receptor

Yang Li, Can Yin, Pi Liu, Dong-Mei Li, Jianping Lin

Scientific Reports

DOI

2017

酵素の入口トンネルと活性部位の同時工学:モノアミンオキシダーゼMAO‐Nの1例【Powered by NICT】

Guang-Yue Li, Pei-Yuan Yao, Rui Gong, Jin-Long Li, Pi Liu, L. Richard, Qia-Qing Wu, Jianping Lin, Dun-Ming Zhu, T. Manfred

2017

Correction: Simultaneous engineering of an enzyme’s entrance tunnel and active site: the case of monoamine oxidase MAO-N

Guang-Yue Li, Pei-Yuan Yao, Rui Gong, Jin-Long Li, Pi Liu, R. Lonsdale, Qia-Qing Wu, Jianping Lin, Dun-Ming Zhu, M. Reetz

Chemical Science

DOI

2017

A non-canonical binding interface in the crystal structure of HIV-1 gp120 core in complex with CD4

Liangwei Duan, Hui Zhang, Mengting Zhao, Jixue Sun, Wen-Li Chen, Jianping Lin, Xinqi Liu

Scientific Reports

DOI

2016

Activation and conformational dynamics of a class B G-protein-coupled glucagon receptor.

Yang Li, Jixue Sun, Dong-Mei Li, Jianping Lin

Physical Chemistry, Chemical Physics - PCCP

DOI

2016

Engineering a d-lactate dehydrogenase that can super-efficiently utilize NADPH and NADH as cofactors

Hengkai Meng, Pi Liu, Hongbing Sun, Zhen Cai, Jie Zhou, Jianping Lin, Yin Li

Scientific Reports

DOI

2016

Discovery of Novel Hepatitis C Virus NS5B Polymerase Inhibitors by Combining Random Forest, Multiple e-Pharmacophore Modeling and Docking

Yu Wei, Jin-Long Li, Jie Qing, Mingjie Huang, Ming Wu, Fenghua Gao, Dong-Mei Li, Zhangyong Hong, Lingbao Kong, Wei-Qiang Huang, Jianping Lin

PLoS ONE

DOI

2016

Improving chemical similarity ensemble approach in target prediction

Zhonghua Wang, L. Liang, Zheng Yin, Jianping Lin

Journal of Cheminformatics

DOI

2016

Identification of a small molecule that simultaneously suppresses virulence and antibiotic resistance of Pseudomonas aeruginosa

Qiaoyun Guo, Yu Wei, Bin Xia, Yong-Xin Jin, Chang Liu, Xiaolei Pan, Jing Shi, Feng Zhu, Jin-Long Li, Lei Qian, Xinqi Liu, Zhi-Hui Cheng, Shou-Guang Jin, Jianping Lin, Wei-Hui Wu

Scientific Reports

DOI

2015

Theoretical study of the mechanism of protein arginine deiminase 4 (PAD4) inhibition by F-amidine.

Dong-Mei Li, Cui Liu, Jianping Lin

Journal of Molecular Graphics and Modelling

DOI

2015

Multistage virtual screening and identification of novel HIV-1 protease inhibitors by integrating SVM, shape, pharmacophore and docking methods.

Yu Wei, Jin-Long Li, Zeming Chen, Fengwei Wang, Wei-Qiang Huang, Zhangyong Hong, Jianping Lin

European journal of medicinal chemistry

DOI

2015

A Ligand-observed Mass Spectrometry Approach Integrated into the Fragment Based Lead Discovery Pipeline

Xin Chen, Shanshan Qin, Shuai Chen, Jin-Long Li, Li-Xin Li, Zhong-Ling Wang, Quan Wang, Jianping Lin, Cheng Yang, W. Shui

Scientific Reports

DOI

2015

The Mechanism by which 146-N-Glycan Affects the Active Site of Neuraminidase

Pi Liu, Zhonghua Wang, Lijie Zhang, Dong-Mei Li, Jianping Lin

PLoS ONE

DOI

2015

Engineering catechol 1, 2-dioxygenase by design for improving the performance of the cis, cis-muconic acid synthetic pathway in Escherichia coli

Li-Qiang Han, Pi Liu, Jixue Sun, Yuan-Qing Wu, Yuan-Yuan Zhang, Wu-Jiu Chen, Jianping Lin, Qin-Hong Wang, Yanhe Ma

Scientific Reports

DOI

2015

An insight into antagonist binding and induced conformational dynamics of class B GPCR corticotropin-releasing factor receptor 1.

Junli Xu, Zhonghua Wang, Pi Liu, Dong-Mei Li, Jianping Lin

Molecular Biosystems

DOI

2015

Crystal Structure of the Core Region of Hantavirus Nucleocapsid Protein Reveals the Mechanism for Ribonucleoprotein Complex Formation

Yu Guo, Wen-Ming Wang, Yuna Sun, Chao Ma, Xu Wang, X. Wang, Pi Liu, S. Shěn, Bao-Bin Li, Jianping Lin, F. Dèng, Hua-Lin Wang, Z. Lou

Journal of Virology

DOI

2015

PhIN: A Protein Pharmacology Interaction Network Database

Zhenhua Wang, J Li, R Dang, L Liang, Jianping Lin

CPT Pharmacometrics & Systems Pharmacology

DOI

2014

Design of the influenza virus inhibitors targeting the PA endonuclease using 3D-QSAR modeling, side-chain hopping, and docking.

Zhi-Hui Yan, Lijie Zhang, Hai-Yang Fu, Zhonghua Wang, Jianping Lin

Bioorganic & Medicinal Chemistry Letters

DOI

2014

Molecular mechanism of SCARB2-mediated attachment and uncoating of EV71

Ming-Hao Dang, Xiang-Xi Wang, Quan Wang, Yaxin Wang, Jianping Lin, Yuna Sun, Xue-Mei Li, Liguo Zhang, Z. Lou, Jun-Zhi Wang, Z. Rao

Protein & Cell

DOI

2013

Catalytic Mechanism of Cytochrome P450 for N-methylhydroxylation of Nicotine: Reaction Pathways and Regioselectivity of the Enzymatic Nicotine Oxidation

Dong-Mei Li, Xiao-Qin Huang, Jianping Lin, Chang-Guo Zhan

Dalton Transactions

DOI

2012

Discovery and extensive in vitro evaluations of NK-HDAC-1: a chiral histone deacetylase inhibitor as a promising lead.

Jingli Hou, Zhonghua Li, Qing-hong Fang, Cong-ran Feng, Hanwen Zhang, Weikang Guo, Huihui Wang, Guoxian Gu, Yinping Tian, Pi Liu, Rui-Hua Liu, Jianping Lin, Yi-kang Shi, Zheng Yin, Jie Shen, P. Wang

Journal of Medicinal Chemistry

DOI

2011

Structure-activity relationships in a series of C2-substituted gluco-configured tetrahydroimidazopyridines as β-glucosidase inhibitors.

Tiehai Li, Lina Guo, Yan Zhang, Jia-Jia Wang, Zhenxing Zhang, Jing Li, Wen-Peng Zhang, Jianping Lin, Wei Zhao, P. Wang

Bioorganic & Medicinal Chemistry

DOI

2011

Design and synthesis of O-GlcNAcase inhibitors via 'click chemistry' and biological evaluations.

Tiehai Li, Lina Guo, Yan Zhang, Jia-Jia Wang, Zhonghua Li, Lin Lin, Zhenxing Zhang, Lei Li, Jianping Lin, Wei Zhao, Jing Li, P. Wang

Carbohydrate Research

DOI

精选作品

期刊论文

Targeting the “Undruggable” STAT3 DBD: Free-Energy Perturbation-Guided Design of Covalent Micheliolide Derivatives Targeting Cysteine 367

Discovery of a Covalent Small-Molecule eEF1A1 Inhibitor via Structure-Based Virtual Screening

DCPM-ADMET: fusion of dual-component pre-trained model and molecular fingerprints to enhance drug ADMET properties prediction

Discovery of a Selective DNMT1 Degrader with a Unique Molecular Glue Mechanism as a Potential Therapeutic Agent for Acute Myeloid Leukemia

基于文本和图跨模态融合的药物靶标亲和力预测

RetroScore: graph edit distance-guided retrosynthesis for accessibility scoring with route metrics

The Recognition Pathway of the SARS-CoV-2 Spike Receptor-Binding Domain to Human Angiotensin-Converting Enzyme 2

Discovery of novel CDK2 inhibitors using multistage virtual screening and in vitro melanoma cell lines

The full activation mechanism of the adenosine A1 receptor revealed by GaMD and Su-GaMD simulations

DRDB: A Machine Learning Platform to Predict Chemical-Protein Interactions towards Diabetic Retinopathy

Going Beyond the Local Catalytic Activity Space of Chitinase Using a Simulation-Based Iterative Saturation Mutagenesis Strategy

Interpretable-ADMET: a web service for ADMET prediction and optimization based on deep neural representation

Large-scale comparison of machine learning algorithms for target prediction of natural products

Directed Evolution and Rational Design of Mechanosensitive Channel MscCG2 for Improved Glutamate Excretion Efficiency.

Structure of Mycobacterium tuberculosis cytochrome bcc in complex with Q203 and TB47, two anti-TB drug candidates

Identification of Novel Antagonists Targeting Cannabinoid Receptor 2 Using a Multi-Step Virtual Screening Strategy

Discovery of novel dual adenosine A1/A2A receptor antagonists using deep learning, pharmacophore modeling and molecular docking

Author response: Structure of Mycobacterium tuberculosis cytochrome bcc in complex with Q203 and TB47, two anti-TB drug candidates

Efficient O-Glycosylation of Triterpenes Enabled by Protein Engineering of Plant Glycosyltransferase UGT74AC1

Molecular architecture of the acetohydroxyacid synthase holoenzyme.

Crystal Structures of the C-Glycosyltransferase UGT708C1 from Buckwheat Provide Insights into the Mechanism of C-Glycosylation

High-Efficiency Secretion and Directed Evolution of Chitinase BcChiA1 in Bacillus subtilis for the Conversion of Chitinaceous Wastes Into Chitooligosaccharides

Inverting the enantiopreference of nitrilase-catalyzed desymmetric hydrolysis of prochiral dinitriles by reshaping the binding pocket with a "mirror-image" strategy.

Engineered LPMO Significantly Boosting Cellulase-Catalyzed Depolymerization of Cellulose.

Elucidating direct kinase targets of compound Danshen dropping pills employing archived data and prediction models

Targeting HIV/HCV Coinfection Using a Machine Learning-Based Multiple Quantitative Structure-Activity Relationships (Multiple QSAR) Method

Structural basis for neutralization of hepatitis A virus informs a rational design of highly potent inhibitors

Constructing a synthetic pathway for acetyl-coenzyme A from one-carbon through enzyme design

Identification of new potent A1 adenosine receptor antagonists using a multistage virtual screening approach.

Bioactivity-explorer: a web application for interactive visualization and exploration of bioactivity data

A Synthetic Pathway for Acetyl-Coenzyme A Biosynthesis

The cryo-EM structure of HAV bound to a neutralizing antibody-F4

The effect of dimerization on the activation and conformational dynamics of adenosine A1 receptor.

Biocatalytic Route to Chiral 2-Substituted-1,2,3,4-Tetrahydroquinolines Using Cyclohexylamine Oxidase Muteins

Computer-aided design of short peptide ligands targeting tumor necrosis factor-alpha for adsorbent applications.

YaTCM: Yet another Traditional Chinese Medicine Database for Drug Discovery

GCDB: a glaucomatous chemogenomics database for in silico drug discovery

Identification of novel PAD4 inhibitors based on a pharmacophore model derived from transition state coordinates.

Study of the mechanism of protonated histidine-induced conformational changes in the Zika virus dimeric envelope protein using accelerated molecular dynamic simulations.

Simultaneous engineering of an enzyme's entrance tunnel and active site: the case of monoamine oxidase MAO-N

Structure-based QSAR, molecule design and bioassays of protease-activated receptor 1 inhibitors

遷移状態座標から誘導された薬理作用団モデルに基づく新しいPAD4阻害剤の同定【Powered by NICT】

Identification of a Different Agonist-Binding Site and Activation Mechanism of the Human P2Y1 Receptor

酵素の入口トンネルと活性部位の同時工学:モノアミンオキシダーゼMAO‐Nの1例【Powered by NICT】

Correction: Simultaneous engineering of an enzyme’s entrance tunnel and active site: the case of monoamine oxidase MAO-N

A non-canonical binding interface in the crystal structure of HIV-1 gp120 core in complex with CD4

Activation and conformational dynamics of a class B G-protein-coupled glucagon receptor.

Engineering a d-lactate dehydrogenase that can super-efficiently utilize NADPH and NADH as cofactors

Discovery of Novel Hepatitis C Virus NS5B Polymerase Inhibitors by Combining Random Forest, Multiple e-Pharmacophore Modeling and Docking

Improving chemical similarity ensemble approach in target prediction

Identification of a small molecule that simultaneously suppresses virulence and antibiotic resistance of Pseudomonas aeruginosa

Theoretical study of the mechanism of protein arginine deiminase 4 (PAD4) inhibition by F-amidine.

Multistage virtual screening and identification of novel HIV-1 protease inhibitors by integrating SVM, shape, pharmacophore and docking methods.

A Ligand-observed Mass Spectrometry Approach Integrated into the Fragment Based Lead Discovery Pipeline

The Mechanism by which 146-N-Glycan Affects the Active Site of Neuraminidase

Engineering catechol 1, 2-dioxygenase by design for improving the performance of the cis, cis-muconic acid synthetic pathway in Escherichia coli

An insight into antagonist binding and induced conformational dynamics of class B GPCR corticotropin-releasing factor receptor 1.

Crystal Structure of the Core Region of Hantavirus Nucleocapsid Protein Reveals the Mechanism for Ribonucleoprotein Complex Formation

PhIN: A Protein Pharmacology Interaction Network Database

Design of the influenza virus inhibitors targeting the PA endonuclease using 3D-QSAR modeling, side-chain hopping, and docking.

Molecular mechanism of SCARB2-mediated attachment and uncoating of EV71

Catalytic Mechanism of Cytochrome P450 for N-methylhydroxylation of Nicotine: Reaction Pathways and Regioselectivity of the Enzymatic Nicotine Oxidation

Discovery and extensive in vitro evaluations of NK-HDAC-1: a chiral histone deacetylase inhibitor as a promising lead.

Structure-activity relationships in a series of C2-substituted gluco-configured tetrahydroimidazopyridines as β-glucosidase inhibitors.

Design and synthesis of O-GlcNAcase inhibitors via 'click chemistry' and biological evaluations.

研究方向