Molecular modeling study of checkpoint kinase 1 inhibitors by multiple docking strategies and prime/MM-GBSA calculation von Du, Juan, Sun, Huijun, Xi, Lili, Li, Jiazhong, Yang, Ying, Liu, Huanxiang, Yao, Xiaojun

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Studying the Binding Modes of Novel 2-Aminopyridine Derivatives as Effective and Selective c-Met Kinase Type 1 Inhibitors Using Molecular Modeling Approaches von Ye, Qianwen, Fu, Chenggong, Li, Jiazhong

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Applicability Domains for Classification Problems: Benchmarking of Distance to Models for Ames Mutagenicity Set von Sushko, Iurii, Novotarskyi, Sergii, Körner, Robert, Pandey, Anil Kumar, Cherkasov, Artem, Li, Jiazhong, Gramatica, Paola, Hansen, Katja, Schroeter, Timon, Müller, Klaus-Robert, Xi, Lili, Liu, Huanxiang, Yao, Xiaojun, Öberg, Tomas, Hormozdiari, Farhad, Dao, Phuong, Sahinalp, Cenk, Todeschini, Roberto, Polishchuk, Pavel, Artemenko, Anatoliy, Kuz’min, Victor, Martin, Todd M, Young, Douglas M, Fourches, Denis, Muratov, Eugene, Tropsha, Alexander, Baskin, Igor, Horvath, Dragos, Marcou, Gilles, Muller, Christophe, Varnek, Alexander, Prokopenko, Volodymyr V, Tetko, Igor V

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Exploring the influence of carbon nanoparticles on the formation of β-sheet-rich oligomers of IAPP₂₂₋₂₈ peptide by molecular dynamics simulation von Guo, Jingjing, Li, Jiazhong, Zhang, Yan, Jin, Xiaojie, Liu, Huanxiang, Yao, Xiaojun

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Classification and Virtual Screening of Androgen Receptor Antagonists von Li, Jiazhong, Gramatica, Paola

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Discovery and Identification of Pyrazolopyramidine Analogs as Novel Potent Androgen Receptor Antagonists von Wang, Lingyan, Song, Tianqing, Wang, Xin, Li, Jiazhong

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Virtual Screening and Bioactivity Evaluation of Novel Androgen Receptor Antagonists From Anti-PCa Traditional Chinese Medicine Prescriptions von Han, Wenya, Shi, Yuqi, Su, Jie, Zhao, Zhennan, Wang, Xin, Li, Jiazhong, Liu, Huanxiang

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Structural Optimization of Cannabidiol as Multifunctional Cosmetic Raw Materials von Chen, Xuelian, Su, Jie, Wang, Runan, Hao, Rui, Fu, Chenggong, Chen, Jingjing, Li, Jiazhong, Wang, Xin

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importance of molecular structures, endpoints' values, and predictivity parameters in QSAR research: QSAR analysis of a series of estrogen receptor binders von Li, Jiazhong, Gramatica, Paola

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Exploring the Interaction Mechanism Between Cyclopeptide DC3 and Androgen Receptor Using Molecular Dynamics Simulations and Free Energy Calculations von Zhang, Huimin, Song, Tianqing, Yang, Yizhao, Fu, Chenggong, Li, Jiazhong

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Recent Advances in the Chemistry of Heavier Group 14 Analogues of Carbonyls von Sun, Tianyi, Li, Jiazhong, Wang, Hao

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Structure–activity relationship study of oxindole-based inhibitors of cyclin-dependent kinases based on least-squares support vector machines von Li, Jiazhong, Liu, Huanxiang, Yao, Xiaojun, Liu, Mancang, Hu, Zhide, Fan, Botao

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Prediction of infinite-dilution activity coefficients of organic solutes in ionic liquids using temperature-dependent quantitative structure–property relationship method von Xi, Lili, Sun, Huijun, Li, Jiazhong, Liu, Huanxiang, Yao, Xiaojun, Gramatica, Paola

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Studies on the interaction of gallic acid with human serum albumin in membrane mimetic environments von Zhang, Yaheng, Dong, Lijun, Li, Jiazhong, Chen, Xingguo

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Prediction of the adsorption capability onto activated carbon of a large data set of chemicals by local lazy regression method von Lei, Beilei, Ma, Yimeng, Li, Jiazhong, Liu, Huanxiang, Yao, Xiaojun, Gramatica, Paola

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Synthesis and Characterization of an All-Germanium Analogue of Cyclobutane-1,3-diyl von Li, Jiazhong, Li, Kai, Wu, Linlin, Wang, Hao

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Global, local and novel consensus quantitative structure-activity relationship studies of 4-(Phenylaminomethylene) isoquinoline-1, 3 (2 H, 4 H)-diones as potent inhibitors of the c... von Lei, Beilei, Xi, Lili, Li, Jiazhong, Liu, Huanxiang, Yao, Xiaojun

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In vitro study on the interaction between thiophanate methyl and human serum albumin von Li, Jinhua, Liu, Xiaoyan, Ren, Cuiling, Li, Jiazhong, Sheng, Fenling, Hu, Zhide

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novel method for protein-ligand binding affinity prediction and the related descriptors exploration von Li, Shuyan, Xi, Lili, Wang, Chengqi, Li, Jiazhong, Lei, Beilei, Liu, Huanxiang, Yao, Xiaojun

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Molecular Dynamics Simulations to Investigate How PZM21 Affects the Conformational State of the μ-Opioid Receptor Upon Activation von Zhao, Zhennan, Huang, Tingting, Li, Jiazhong

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