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Molecular docking

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

Modeling a New Water Channel That Allows SET9 to Dimethylate p53

Qifeng Bai, Yulin Shen, [ ... ], Jinbo Yang

Rosmarinic Acid, Active Component of Dansam-Eum Attenuates Ototoxicity of Cochlear Hair Cells through Blockage of Caspase-1 Activity

Hyun-Ja Jeong, Youngjin Choi, [ ... ], Hyung-Min Kim

A Network-Based Multi-Target Computational Estimation Scheme for Anticoagulant Activities of Compounds

Qian Li, Xudong Li, [ ... ], Xiaojie Xu

Characterization of a Novel Interaction between Bcl-2 Members Diva and Harakiri

Lorenzo Sborgi, Susana Barrera-Vilarmau, Patricia Obregón, Eva de Alba

Structural Basis for Certain Naturally Occurring Bioflavonoids to Function as Reducing Co-Substrates of Cyclooxygenase I and II

Pan Wang, Hyoung-Woo Bai, Bao Ting Zhu

Species Used for Drug Testing Reveal Different Inhibition Susceptibility for 17beta-Hydroxysteroid Dehydrogenase Type 1

Gabriele Möller, Bettina Husen, [ ... ], Jerzy Adamski

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