Xiaomin Luo

发表

DrugSpaceX: a large screenable and synthetically tractable database extending drug space

Mingyue Zheng, Zhaojun Li, Zunyun Fu, 2020, Nucleic Acids Res..

A hybrid framework for improving uncertainty quantification in deep learning-based QSAR regression modeling

Mingyue Zheng, Dingyan Wang, Xutong Li, 2021, Journal of Cheminformatics.

Conformational transition of amyloid beta-peptide.

Jianpeng Ma, Weiliang Zhu, Hualiang Jiang, 2005, Proceedings of the National Academy of Sciences of the United States of America.

Molecular insight into the interaction between IFABP and PA by using MM-PBSA and alanine scanning methods.

Cheng Luo, Weiliang Zhu, Hanjun Zou, 2007, The journal of physical chemistry. B.

In silico prediction of cytochrome P450-mediated site of metabolism (SOM).

Cheng Luo, Weiliang Zhu, Jing Li, 2013, Protein and peptide letters.

Aldehyde Oxidase Mediated Metabolism in Drug-like Molecules: A Combined Computational and Experimental Study.

Liang Li, Pan Deng, Mingyue Zheng, 2017, Journal of medicinal chemistry.

Elucidating the inhibiting mode of AHPBA derivatives against HIV-1 protease and building predictive 3D-QSAR models.

Gang Pei, Liaosa Xu, Kaixian Chen, 2002, Journal of medicinal chemistry.

Inhibitory mode of 1,5-diarylpyrazole derivatives against cyclooxygenase-2 and cyclooxygenase-1: molecular docking and 3D QSAR analyses.

Bing Xiong, Kaixian Chen, Jianhua Shen, 2002, Journal of medicinal chemistry.

Combinatorial Pharmacophore Modeling of Multidrug and Toxin Extrusion Transporter 1 Inhibitors: a Theoretical Perspective for Understanding Multiple Inhibitory Mechanisms

Cheng Luo, Mingyue Zheng, Hualiang Jiang, 2015, Scientific Reports.

Dopamine D1 receptor agonist and D2 receptor antagonist effects of the natural product (-)-stepholidine: molecular modeling and dynamics simulations.

Weiliang Zhu, Kunqian Yu, Hualiang Jiang, 2007, Biophysical journal.

Inhibitory mode of indole-2-carboxamide derivatives against HLGPa: molecular docking and 3D-QSAR analyses.

Hong Liu, Xu Shen, Hualiang Jiang, 2004, Bioorganic & medicinal chemistry.

How does huperzine A enter and leave the binding gorge of acetylcholinesterase? Steered molecular dynamics simulations.

Joel L Sussman, Hualiang Jiang, Kaixian Chen, 2003, Journal of the American Chemical Society.

Conformational transition and energy landscape of ErbB4 activated by neuregulin1β: one microsecond molecular dynamics simulations.

Cheng Luo, Guangrong Qin, Hualiang Jiang, 2012, Journal of the American Chemical Society.

Molecular docking and 3D QSAR studies on 1-amino-2-phenyl-4-(piperidin-1-yl)-butanes based on the structural modeling of human CCR5 receptor.

Cheng Luo, Hong Liu, Hualiang Jiang, 2004, Bioorganic & medicinal chemistry.

Conformational dynamics of the nicotinic acetylcholine receptor channel: a 35-ns molecular dynamics simulation study.

Hualiang Jiang, Kaixian Chen, Jianhua Shen, 2005, Journal of the American Chemical Society.

Possible Pathway(s) of Metyrapone Egress from the Active Site of Cytochrome P450 3A4: A Molecular Dynamics Simulation

Weiliang Zhu, Weihua Li, Yun Tang, 2007, Drug Metabolism and Disposition.

Quantum Chemistry Study on the Interaction of the Exogenous Ligands and the Catalytic Zinc Ion in Matrix Metalloproteinases

Weiliang Zhu, Jiande Gu, Xin Li, 2002 .

Molecular Dynamics Simulations on SDF-1α: Binding with CXCR4 Receptor

Lingling Shen, Gang Pei, Hualiang Jiang, 2003 .

Structure-based discovery of potassium channel blockers from natural products: virtual screening and electrophysiological assay testing.

Yang Li, Jianmin Yue, Suxin Zheng, 2003, Chemistry & biology.

Cinanserin Is an Inhibitor of the 3C-Like Proteinase of Severe Acute Respiratory Syndrome Coronavirus and Strongly Reduces Virus Replication In Vitro

Christian Drosten, Burkhard Ludewig, Elke Scandella, 2005, Journal of Virology.

Molecular docking and 3D-QSAR studies on the binding mechanism of statine-based peptidomimetics with β-secretase

Zhili Zuo, Weiliang Zhu, Xu Shen, 2005 .

Deep Neural Network Classifier for Virtual Screening Inhibitors of (S)-Adenosyl-L-Methionine (SAM)-Dependent Methyltransferase Family

Zhaojun Li, Mingyue Zheng, Wencong Lu, 2019, Front. Chem..

Computational analysis of molecular basis of 1:1 interactions of NRG‐1β wild‐type and variants with ErbB3 and ErbB4

Cheng Luo, Mingdong Zhou, Suxin Zheng, 2005, Proteins.

Molecular dynamics simulations on SDF-1alpha: binding with CXCR4 receptor.

Lingling Shen, Gang Pei, Hualiang Jiang, 2003, Biophysical journal.

Discovering potassium channel blockers from synthetic compound database by using structure-based virtual screening in conjunction with electrophysiological assay.

Weiliang Zhu, Yang Li, Suxin Zheng, 2007, Journal of medicinal chemistry.

Molecular docking and 3-D-QSAR studies on the possible antimalarial mechanism of artemisinin analogues.

Weiliang Zhu, Jiande Gu, Hualiang Jiang, 2002, Bioorganic & medicinal chemistry.

Predicting Hepatotoxicity of Drug Metabolites Via an Ensemble Approach Based on Support Vector Machine

Mingyue Zheng, Hualiang Jiang, Kaixian Chen, 2017, Combinatorial chemistry & high throughput screening.

Molecular dynamics of nicotinic acetylcholine receptor correlating biological functions.

Weiliang Zhu, Hualiang Jiang, Kaixian Chen, 2006, Current protein & peptide science.

Thermodynamic and structural characterization of halogen bonding in protein-ligand interactions: a case study of PDE5 and its inhibitors.

Guan Wang, Weiliang Zhu, Zhijian Xu, 2014, Journal of medicinal chemistry.

Progress in clinical, pharmacological, chemical and structural biological studies of huperzine A: a drug of traditional chinese medicine origin for the treatment of Alzheimer's disease.

Hualiang Jiang, Xiaomin Luo, Xiaomin Luo, 2003, Current medicinal chemistry.

Binding investigation of human 5-lipoxygenase with its inhibitors by SPR technology correlating with molecular docking simulation.

Li Du, Xu Shen, Kaixian Chen, 2006, Journal of biochemistry.

Conformational transition of amyloid β-peptide

Jianpeng Ma, Weiliang Zhu, Hualiang Jiang, 2005 .

Combinatorial pharmacophore modeling of organic cation transporter 2 (OCT2) inhibitors: insights into multiple inhibitory mechanisms.

Cheng Luo, Hualiang Jiang, Mingyue Zheng, 2013, Molecular pharmaceutics.

N-methylformamide-benzene complex as a prototypical peptide N-H...pi hydrogen-bonded system: density functional theory and MP2 studies.

Weiliang Zhu, Hualiang Jiang, Kaixian Chen, 2003, The Journal of organic chemistry.

In silico ADME/T modelling for rational drug design

Cheng Luo, Mingyue Zheng, Hualiang Jiang, 2015, Quarterly Reviews of Biophysics.

Computational Approaches in Drug Discovery and

Weiliang Zhu, Mingyue Zheng, Mingyue Zheng, 2008 .

Nucleocapsid protein of SARS coronavirus tightly binds to human cyclophilin A

Cheng Luo, Jingkang Shen, Suxin Zheng, 2004, Biochemical and Biophysical Research Communications - BBRC.

Molecular dynamics simulations on the mechanism of transporting methylamine and ammonia by ammonium transporter AmtB.

Zhili Zuo, Weiliang Zhu, Yong Wang, 2010, The journal of physical chemistry. B.

GAsDock: a new approach for rapid flexible docking based on an improved multi-population genetic algorithm.

Honglin Li, Kaixian Chen, Jianhua Shen, 2004, Bioorganic & medicinal chemistry letters.

Dynamic mechanism of E2020 binding to acetylcholinesterase: a steered molecular dynamics simulation.

Weiliang Zhu, Joel L Sussman, Hualiang Jiang, 2005, The journal of physical chemistry. B.

Blocking of the nicotinic acetylcholine receptor ion channel by chlorpromazine, a noncompetitive inhibitor: A molecular dynamics simulation study.

Weiliang Zhu, Hualiang Jiang, Kaixian Chen, 2006, The journal of physical chemistry. B.

Discovery and optimization of selective inhibitors of protein arginine methyltransferase 5 by docking-based virtual screening.

Cheng Luo, Mingyue Zheng, Yaxi Yang, 2017, Organic & biomolecular chemistry.