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Molecular docking is a fundamental computational technique in modern drug discovery to predict molecular interactions between ligands and target protein receptors.
Vioni Yulianti
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Progress in molecular docking [PDF]
Quantitative Biology, 2019 BackgroundIn recent years, since the molecular docking technique can greatly improve the efficiency and reduce the research cost, it has become a key tool in computer‐assisted drug design to predict the binding affinity and analyze the interactive mode.ResultsThis study introduces the key principles, procedures and the widely‐used applications for ...
Le Zhang
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Molecular Docking: Shifting Paradigms in Drug Discovery [PDF]
International Journal of Molecular Sciences, 2019 Molecular docking is an established in silico structure-based method widely used in drug discovery. Docking enables the identification of novel compounds of therapeutic interest, predicting ligand-target interactions at a molecular level, or delineating ...
Luca Pinzi +2 more
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Multipose Binding in Molecular Docking [PDF]
International Journal of Molecular Sciences, 2014 Molecular docking has been extensively applied in virtual screening of small molecule libraries for lead identification and optimization. A necessary prerequisite for successful differentiation between active and non-active ligands is the accurate ...
Samsonov, Sergey A. +7 more
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Journal of Inflammation ResearchShujuan Zhang,1,* Yiming Shao,2,* Ranran Jin,2 Baodong Ma2 1Department of Laboratory Medicine, Zhengzhou Central Hospital Affiliated to Zhengzhou University, Zhengzhou, People’s Republic of China; 2Center of Stem Cell and Regenerative Medicine ...
Zhang S, Shao Y, Jin R, Ma B
doaj +2 more sources
The Art and Science of Molecular Docking
Annual Review of BiochemistryMolecular docking has become an essential part of a structural biologist's and medicinal chemist's toolkits. Given a chemical compound and the three-dimensional structure of a molecular target—for example, a protein—docking methods fit the compound into the target, predicting the compound's bound structure and binding energy.
Ron O Dror
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Molecular docking for predictive toxicology
, 2018 Molecular docking is an in silico method widely applied in drug discovery programs to predict the binding mode of a given molecule interacting with a specific biological target.
Alberga, Domenico +11 more
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Journal of Molecular Docking, 2021 Acetamides (S30A1 and S30) were synthesized from benzo[d]thiazol-2-amine and 6-nitrobenzo[d]thiazol-2-amine by direct use of acetic acid instead of acetylating agents.
Sukumar Bepary +4 more
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A Comparative Study of Approved Drugs for SARS-CoV-2 by Molecular Docking
Journal of Molecular Docking, 2021 SARS-CoV-2, a new type of Coronavirus, has affected more millions of people worldwide. From the spread of this infection, many studies related to this virus and drug designing for the treatment have been started. Most of the studies target the SARS-CoV-2
Achal Mishra, Radhika Waghela
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Comparative In-Silico Molecular Docking of Silymarin for SARS-CoV-2 Receptor
Journal of Molecular Docking, 2022 COVID-19 pandemic has spread across the world in over 185 countries, with millions of infections and hundreds of thousands of deaths. The current pandemic has made the situation worse, forcing the development of better treatment.
Michael Antony Samy Amutha Gnana Arasi +2 more
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