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Molecular docking

Quercetin as a potential treatment for COVID-19-induced acute kidney injury: Based on network pharmacology and molecular docking study

Yue-Yu Gu, Min Zhang, [ ... ], Hui-Yao Lan

Ligand Pose and Orientational Sampling in Molecular Docking

Ryan G. Coleman, Michael Carchia, [ ... ], Brian K. Shoichet

Predicting opioid receptor binding affinity of pharmacologically unclassified designer substances using molecular docking

Christopher R. Ellis, Naomi L. Kruhlak, [ ... ], Lidiya Stavitskaya

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

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

Molecular docking, simulation and binding free energy analysis of small molecules as PfHT1 inhibitors

Afolabi J. Owoloye, Funmilayo C. Ligali, [ ... ], Kolapo M. Oyebola

Combining Machine Learning Systems and Multiple Docking Simulation Packages to Improve Docking Prediction Reliability for Network Pharmacology

Kun-Yi Hsin, Samik Ghosh, Hiroaki Kitano

Diosgenin from Dioscorea bulbifera: Novel Hit for Treatment of Type II Diabetes Mellitus with Inhibitory Activity against α-Amylase and α-Glucosidase

Sougata Ghosh, Piyush More, [ ... ], Balu A. Chopade

Prospecting for Novel Plant-Derived Molecules of Rauvolfia serpentina as Inhibitors of Aldose Reductase, a Potent Drug Target for Diabetes and Its Complications

Shivalika Pathania, Vinay Randhawa, Ganesh Bagler

Adverse Drug Reaction Prediction Using Scores Produced by Large-Scale Drug-Protein Target Docking on High-Performance Computing Machines

Montiago X. LaBute, Xiaohua Zhang, [ ... ], Felice C. Lightstone

Molecular docking and dynamics simulation study of bioactive compounds from Ficus carica L. with important anticancer drug targets

Arun Bahadur Gurung, Mohammad Ajmal Ali, [ ... ], Khalid Mashay Al-Anazi

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

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

Potential bioactive glycosylated flavonoids as SARS-CoV-2 main protease inhibitors: A molecular docking and simulation studies

Sabri Ahmed Cherrak, Hafida Merzouk, Nassima Mokhtari-Soulimane

α-Mangostin Extraction from the Native Mangosteen (Garcinia mangostana L.) and the Binding Mechanisms of α-Mangostin to HSA or TRF

Ming Guo, Xiaomeng Wang, [ ... ], Peter E. Brodelius

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