Quantitative structure-activity relationships for phenyl triazolinones of protoporphyrinogen oxidase inhibitors: A density functional theory study. - Jian Wan 004; Li Zhang; Guangfu Yang (J. Comput. Chem., 2004)

Quantitative Structure-Activity Relationship for Cyclic Imide Derivatives of Protoporphyrinogen Oxidase Inhibitors: A Study of Quantum Chemical Descriptors from Density Functional Theory. - Jian Wan 004; Li Zhang; Guangfu Yang; Chang-Guo Zhan (J. Chem. Inf. Model., 2004)

Implementation of CCNUGrid-Based Drug Virtual Screening Applications Using Workflow Techniques. - Yanliang Ren; Qingye Zhang; Jian Wan 004; Xiangcheng Huang; Peng Xie; Guangfu Yang (GCC Workshops, 2006)

Development of a general quantum-chemical descriptor for steric effects: Density functional theory based QSAR study of herbicidal sulfonylurea analogues. - Zhen Xi; Zhihong Yu; Congwei Niu; Shurong Ban; Guangfu Yang (J. Comput. Chem., 2006)

Interactions of Aryloxyphenoxypropionic Acids with Sensitive and Resistant Acetyl-Coenzyme A Carboxylase by Homology Modeling and Molecular Dynamic Simulations. - Xiao-Lei Zhu; Li Zhang; Qiong Chen; Jian Wan 004; Guangfu Yang (J. Chem. Inf. Model., 2006)

Rational Design Based on Bioactive Conformation Analysis of Pyrimidinylbenzoates as Acetohydroxyacid Synthase Inhibitors by Integrating Molecular Docking, CoMFA, CoMSIA, and DFT Calculations. - Yan-Zhen He; Yuan-Xiang Li; Xiao-Lei Zhu; Zhen Xi; Congwei Niu; Jian Wan 004; Li Zhang; Guangfu Yang (J. Chem. Inf. Model., 2007)

Binding Interaction Analysis of the Active Site and Its Inhibitors for Neuraminidase (N1 Subtype) of Human Influenza Virus by the Integration of Molecular Docking, FMO Calculation and 3D-QSAR CoMFA Modeling. - Qingye Zhang; Jiaoyan Yang; Kun Liang; Lingling Feng; Sanpin Li; Jian Wan 004; Xin Xu 004; Guangfu Yang; Deli Liu; Shao Yang (J. Chem. Inf. Model., 2008)

Computational Simulations of the Interactions between Acetyl-Coenzyme-A Carboxylase and Clodinafop: Resistance Mechanism Due to Active and Nonactive Site Mutations. - Xiao-Lei Zhu; Ge-Fei Hao; Chang-Guo Zhan; Guangfu Yang (J. Chem. Inf. Model., 2009)

Computational determination of fundamental pathway and activation barriers for acetohydroxyacid synthase-catalyzed condensation reactions of alpha-keto acids. - Ying Xiong; Junjun Liu 001; Guangfu Yang; Chang-Guo Zhan (J. Comput. Chem., 2010)

Structure-activity relationships of diphenyl-ether as protoporphyrinogen oxidase inhibitors: insights from computational simulations. - Ge-Fei Hao; Ying Tan; Ning-Xi Yu; Guangfu Yang (J. Comput. Aided Mol. Des., 2011)

Computational gibberellin-binding channel discovery unraveling the unexpected perception mechanism of hormone signal by gibberellin receptor. - Ge-Fei Hao; Sheng-Gang Yang; Guangfu Yang; Chang-Guo Zhan (J. Comput. Chem., 2013)

ACFIS: a web server for fragment-based drug discovery. - Ge-Fei Hao; Wen Jiang; Yuan-Nong Ye; Feng-Xu Wu; Xiao-Lei Zhu; Feng-Biao Guo; Guangfu Yang (Nucleic Acids Res., 2016)

PADFrag: A Database Built for the Exploration of Bioactive Fragment Space for Drug Discovery. - Jing-Fang Yang; Fan Wang 039; Wen Jiang; Guangyou Zhou; Cheng-Zhang Li; Xiao-Lei Zhu; Ge-Fei Hao; Guangfu Yang (J. Chem. Inf. Model., 2018)

ACID: a free tool for drug repurposing using consensus inverse docking strategy. - Fan Wang 039; Feng-Xu Wu; Cheng-Zhang Li; Chen-Yang Jia; Sun-Wen Su; Ge-Fei Hao; Guangfu Yang (J. Cheminformatics, 2019)

InsectiPAD: A Web Tool Dedicated to Exploring Physicochemical Properties and Evaluating Insecticide-Likeness of Small Molecules. - Chen-Yang Jia; Fan Wang 039; Ge-Fei Hao; Guangfu Yang (J. Chem. Inf. Model., 2019)

AIMMS suite: a web server dedicated for prediction of drug resistance on protein mutation. - Feng-Xu Wu; Fan Wang 039; Jing-Fang Yang; Wen Jiang; Meng-Yao Wang; Chen-Yang Jia; Ge-Fei Hao; Guangfu Yang (Briefings Bioinform., 2020)

LARMD: integration of bioinformatic resources to profile ligand-driven protein dynamics with a case on the activation of estrogen receptor. - Jing-Fang Yang; Fan Wang 039; Yuzong Chen 002; Ge-Fei Hao; Guangfu Yang (Briefings Bioinform., 2020)

HISNAPI: a bioinformatic tool for dynamic hot spot analysis in nucleic acid-protein interface with a case study. - Long-Can Mei; Yu-Liang Wang; Feng-Xu Wu; Fan Wang 039; Ge-Fei Hao; Guangfu Yang (Briefings Bioinform., 2021)

Bioinformatics toolbox for exploring protein phosphorylation network. - Xing-Xing Shi; Feng-Xu Wu; Long-Can Mei; Yu-Liang Wang; Ge-Fei Hao; Guangfu Yang (Briefings Bioinform., 2021)

Cloud 3D-QSAR: a web tool for the development of quantitative structure-activity relationship models in drug discovery. - Yu-Liang Wang; Fan Wang 039; Xing-Xing Shi; Chen-Yang Jia; Feng-Xu Wu; Ge-Fei Hao; Guangfu Yang (Briefings Bioinform., 2021)

Erratum to: LARMD: integration of bioinformatic resources to profile ligand-driven protein dynamics with a case on the activation of estrogen receptor. - Jing-Fang Yang; Fan Wang 039; Yuzong Chen 002; Ge-Fei Hao; Guangfu Yang (Briefings Bioinform., 2021)

PIIMS Server: A Web Server for Mutation Hotspot Scanning at the Protein-Protein Interface. - Feng-Xu Wu; Jing-Fang Yang; Long-Can Mei; Fan Wang 039; Ge-Fei Hao; Guangfu Yang (J. Chem. Inf. Model., 2021)

PTMdyna: exploring the influence of post-translation modifications on protein conformational dynamics. - Xing-Xing Shi; Zhi-Zheng Wang; Yu-Liang Wang; Guang-Yi Huang; Jing-Fang Yang; Fan Wang 039; Ge-Fei Hao; Guangfu Yang (Briefings Bioinform., 2022)

Exploring the kinase-inhibitor fragment interaction space facilitates the discovery of kinase inhibitor overcoming resistance by mutations. - Zhi-Zheng Wang; Ming-Shu Wang; Fan Wang 039; Xing-Xing Shi; Wei Huang; Ge-Fei Hao; Guangfu Yang (Briefings Bioinform., 2022)

ACFIS 2.0: an improved web-server for fragment-based drug discovery via a dynamic screening strategy. - Xing-Xing Shi; Zhi-Zheng Wang; Fan Wang 039; Ge-Fei Hao; Guangfu Yang (Nucleic Acids Res., 2023)

Pesti-DGI-Net: A multi-modal deep learning architecture based on dual interpretability for pesticide-likeness prediction. - Ruoqi Yang; Yaochao Yan; Zhiheng Wei; Fan Wang 039; Guangfu Yang (Comput. Electron. Agric., 2024)

Bioinformatic Resources for Exploring Human-virus Protein-protein Interactions Based on Binding Modes. - Huimin Chen; Jiaxin Liu; Gege Tang; Gefei Hao; Guangfu Yang (Genom. Proteom. Bioinform., 2024)