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Molecular docking

Evaluating kratom alkaloids using PHASE

Christopher R. Ellis, Rebecca Racz, [ ... ], Lidiya Stavitskaya

Inhibition of Helicobacter pylori and Its Associated Urease by Palmatine: Investigation on the Potential Mechanism

Jiang-Tao Zhou, Cai-Lan Li, [ ... ], Jian-Hui Xie

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

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

Detection of OXA-1 β-Lactamase Gene of Klebsiella pneumoniae from Blood Stream Infections (BSI) by Conventional PCR and In-Silico Analysis to Understand the Mechanism of OXA Mediated Resistance

Madhan Sugumar, K. M. Kumar, [ ... ], Sudha Ramaiah

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

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

A Combination of Receptor-Based Pharmacophore Modeling & QM Techniques for Identification of Human Chymase Inhibitors

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

Identification of potential human pancreatic α-amylase inhibitors from natural products by molecular docking, MM/GBSA calculations, MD simulations, and ADMET analysis

Santosh Basnet, Madhav Prasad Ghimire, [ ... ], Achyut Adhikari

Pharmacophore Modeling and Virtual Screening for the Discovery of New type 4 cAMP Phosphodiesterase (PDE4) Inhibitors

Miaomiao Niu, Fenggong Dong, [ ... ], Yueqing Gu

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

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

A Comprehensive Insight into Binding of Hippuric Acid to Human Serum Albumin: A Study to Uncover Its Impaired Elimination through Hemodialysis

Nida Zaidi, Mohammad Rehan Ajmal, [ ... ], Rizwan Hasan Khan

Network pharmacology and molecular docking study on the mechanism of colorectal cancer treatment using Xiao-Chai-Hu-Tang

Jingyun Jin, Bin Chen, [ ... ], Yun Dong

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

Coarse-Grained/Molecular Mechanics of the TAS2R38 Bitter Taste Receptor: Experimentally-Validated Detailed Structural Prediction of Agonist Binding

Alessandro Marchiori, Luciana Capece, [ ... ], Wolfgang Meyerhof

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