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)

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)

Theoretical study of the vertical excited states of benzene, pyrimidine, and pyrazine by the symmetry adapted cluster - Configuration interaction method. - Yongjian Li; Jian Wan 004; Xin Xu 004 (J. Comput. Chem., 2007)

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)

Structure-Based Rational Screening of Novel Hit Compounds with Structural Diversity for Cytochrome P450 Sterol 14α-Demethylase from Penicillium digitatum. - Qingye Zhang; Ding Li 003; Pei Wei; Jie Zhang; Jian Wan 004; Yangliang Ren; Zhigang Chen; Deli Liu; Ziniu Yu; Lingling Feng (J. Chem. Inf. Model., 2010)

Structure-Based Design and Screen of Novel Inhibitors for Class II 3-Hydroxy-3-methylglutaryl Coenzyme A Reductase from Streptococcus Pneumoniae. - Ding Li 003; Jie Gui; Yongjian Li; Lingling Feng; Xinya Han; Yao Sun; Tinglin Sun; Zhigang Chen; Yi Cao; Yang Zhang; Li Zhou; Xiaopeng Hu; et al. (J. Chem. Inf. Model., 2012)

Understanding the electronic energy transfer pathways in the trimeric and hexameric aggregation state of cyanobacteria phycocyanin within the framework of förster theory. - Yanliang Ren; Bo Chi; Osama Melhem; Ke Wei; Lingling Feng; Yongjian Li; Xinya Han; Ding Li 003; Ying Zhang 034; Jian Wan 004; Xin Xu 004; Minghui Yang (J. Comput. Chem., 2013)

Pharmacophore-Based Virtual Screening and Experimental Validation of Novel Inhibitors against Cyanobacterial Fructose-1, 6-/Sedoheptulose-1, 7-bisphosphatase. - Yao Sun; Rui Zhang; Ding Li 003; Lingling Feng; Di Wu; Lina Feng; Peipei Huang; Yanliang Ren; Jiangtao Feng; San Xiao; Jian Wan 004 (J. Chem. Inf. Model., 2014)

Clarifying and illustrating the electronic energy transfer pathways in trimeric and hexameric aggregation state of cyanobacteria allophycocyanin within the framework of Förster theory. - Yanliang Ren; Osama Melhem; Yongjian Li; Bo Chi; Xinya Han; Hao Zhu; Lingling Feng; Jian Wan 004; Xin Xu 004 (J. Comput. Chem., 2015)

DOX: A new computational protocol for accurate prediction of the protein-ligand binding structures. - Li Rao 001; Bo Chi; Yanliang Ren; Yongjian Li; Xin Xu 004; Jian Wan 004 (J. Comput. Chem., 2016)

A Rational Design, Synthesis, Biological Evaluation and Structure-Activity Relationship Study of Novel Inhibitors against Cyanobacterial Fructose-1, 6-bisphosphate Aldolase. - Xinya Han; Xiuyun Zhu; Shuaihua Zhu; Lin Wei; Zongqin Hong; Li Guo; Haifeng Chen; Bo Chi; Yan Liu; Lingling Feng; Yanliang Ren; Jian Wan 004 (J. Chem. Inf. Model., 2016)

Structure-Based Rational Design of Novel Inhibitors Against Fructose-1,6-Bisphosphate Aldolase from Candida albicans. - Xinya Han; Xiuyun Zhu; Zongqin Hong; Lin Wei; Yanliang Ren; Fen Wan; Shuaihua Zhu; Hao Peng; Li Guo; Li Rao 001; Lingling Feng; Jian Wan 004 (J. Chem. Inf. Model., 2017)

Cov_FB3D: A De Novo Covalent Drug Design Protocol Integrating the BA-SAMP Strategy and Machine-Learning-Based Synthetic Tractability Evaluation. - Lin Wei; Wuqiang Wen; Li Rao 001; Yunyuan Huang; Mengting Lei; Kai Liu; Saiya Hu; Rongrong Song; Yanliang Ren; Jian Wan 004 (J. Chem. Inf. Model., 2020)

DOX_BDW: Incorporating Solvation and Desolvation Effects of Cavity Water into Nonfitting Protein-Ligand Binding Affinity Prediction. - Jiaqi Liu; Jian Wan 004; Yanliang Ren; Xubo Shao; Xin Xu 004; Li Rao 001 (J. Chem. Inf. Model., 2023)