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Molecular docking

Toll-Like Receptor 7 Agonists: Chemical Feature Based Pharmacophore Identification and Molecular Docking Studies

Hui Yu, Hongwei Jin, [ ... ], Yongchun Yu

Identification of Inhibitor Binding Site in Human Sirtuin 2 Using Molecular Docking and Dynamics Simulations

Sugunadevi Sakkiah, Mahreen Arooj, [ ... ], Keun Woo Lee

Substrate Recognition and Motion Mode Analyses of PFV Integrase in Complex with Viral DNA via Coarse-Grained Models

Jianping Hu, Ming Liu, Dianyong Tang, Shan Chang

Inhibition of P-Glycoprotein by HIV Protease Inhibitors Increases Intracellular Accumulation of Berberine in Murine and Human Macrophages

Weibin Zha, Guangji Wang, [ ... ], Huiping Zhou

Activation of Hydrogen Peroxide to Peroxytetradecanoic Acid Is Responsible for Potent Inhibition of Protein Tyrosine Phosphatase CD45

Alicja Kuban-Jankowska, Jack A. Tuszynski, [ ... ], Michal Wozniak

Identification of Novel Piperazinylquinoxaline Derivatives as Potent Phosphoinositide 3-Kinase (PI3K) Inhibitors

Peng Wu, Yi Su, [ ... ], Yongzhou Hu

Prediction of Molecular Targets of Cancer Preventing Flavonoid Compounds Using Computational Methods

Hanyong Chen, Ke Yao, [ ... ], Zigang Dong

Antibody Recognition of Cancer-Related Gangliosides and Their Mimics Investigated Using in silico Site Mapping

Mark Agostino, Elizabeth Yuriev, Paul A. Ramsland

Targeting Acetylcholinesterase: Identification of Chemical Leads by High Throughput Screening, Structure Determination and Molecular Modeling

Lotta Berg, C. David Andersson, [ ... ], Fredrik Ekström

Predicting P-Glycoprotein-Mediated Drug Transport Based On Support Vector Machine and Three-Dimensional Crystal Structure of P-glycoprotein

Zsolt Bikadi, Istvan Hazai, [ ... ], Qingcheng Mao

Understanding Lignin-Degrading Reactions of Ligninolytic Enzymes: Binding Affinity and Interactional Profile

Ming Chen, Guangming Zeng, [ ... ], Gengxin Xie

Molecular Basis of NDM-1, a New Antibiotic Resistance Determinant

Zhongjie Liang, Lianchun Li, [ ... ], Hualiang Jiang

Predicting Inactive Conformations of Protein Kinases Using Active Structures: Conformational Selection of Type-II Inhibitors

Min Xu, Lu Yu, [ ... ], Qiang Huang

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