Molecular Docking Simulation
"Molecular Docking Simulation" is a descriptor in the National Library of Medicine's controlled vocabulary thesaurus,
MeSH (Medical Subject Headings). Descriptors are arranged in a hierarchical structure,
which enables searching at various levels of specificity.
A computer simulation technique that is used to model the interaction between two molecules. Typically the docking simulation measures the interactions of a small molecule or ligand with a part of a larger molecule such as a protein.
| Descriptor ID |
D062105
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| MeSH Number(s) |
E05.599.595.249 L01.224.160.249
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| Concept/Terms |
Molecular Docking Simulation- Molecular Docking Simulation
- Docking Simulation, Molecular
- Docking Simulations, Molecular
- Simulation, Molecular Docking
- Simulations, Molecular Docking
- Molecular Docking Simulations
Molecular Docking Analysis- Molecular Docking Analysis
- Analyses, Molecular Docking
- Analysis, Molecular Docking
- Docking Analyses, Molecular
- Docking Analysis, Molecular
- Molecular Docking Analyses
|
Below are MeSH descriptors whose meaning is more general than "Molecular Docking Simulation".
Below are MeSH descriptors whose meaning is more specific than "Molecular Docking Simulation".
This graph shows the total number of publications written about "Molecular Docking Simulation" by people in this website by year, and whether "Molecular Docking Simulation" was a major or minor topic of these publications.
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| Year | Major Topic | Minor Topic | Total |
|---|
| 2012 | 0 | 1 | 1 |
| 2013 | 0 | 5 | 5 |
| 2014 | 2 | 1 | 3 |
| 2015 | 0 | 2 | 2 |
| 2016 | 1 | 4 | 5 |
| 2017 | 0 | 3 | 3 |
| 2018 | 1 | 3 | 4 |
| 2019 | 2 | 6 | 8 |
| 2020 | 2 | 1 | 3 |
| 2021 | 0 | 4 | 4 |
| 2022 | 0 | 1 | 1 |
| 2024 | 0 | 1 | 1 |
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Below are the most recent publications written about "Molecular Docking Simulation" by people in Profiles.
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Cracked actin filaments as mechanosensitive receptors. Biophys J. 2024 10 01; 123(19):3283-3294.
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Deaza-modification of MR1 ligands modulates recognition by MR1-restricted T cells. Sci Rep. 2022 12 29; 12(1):22539.
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Antiviral evaluation of hydroxyethylamine analogs: Inhibitors of SARS-CoV-2 main protease (3CLpro), a virtual screening and simulation approach. Bioorg Med Chem. 2021 10 01; 47:116393.
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Screen of anti-migraine active compounds from Duijinsan by spectrum-effect relationship analysis and molecular docking. J Ethnopharmacol. 2021 Oct 28; 279:114352.
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The Varkud Satellite Ribozyme: A Thirty-Year Journey through Biochemistry, Crystallography, and Computation. Acc Chem Res. 2021 06 01; 54(11):2591-2602.
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Bisindolylmaleimide IX: A novel anti-SARS-CoV2 agent targeting viral main protease 3CLpro demonstrated by virtual screening pipeline and in-vitro validation assays. Methods. 2021 11; 195:57-71.
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Computational Characterization of Antibody-Excipient Interactions for Rational Excipient Selection Using the Site Identification by Ligand Competitive Saturation-Biologics Approach. Mol Pharm. 2020 11 02; 17(11):4323-4333.
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Structural basis for the recognition of transiently structured AU-rich elements by Roquin. Nucleic Acids Res. 2020 07 27; 48(13):7385-7403.
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Identification and characterization of fragment binding sites for allosteric ligand design using the site identification by ligand competitive saturation hotspots approach (SILCS-Hotspots). Biochim Biophys Acta Gen Subj. 2020 04; 1864(4):129519.
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Molecular Interpretation of the Compaction Performance and Mechanical Properties of Caffeine Cocrystals: A Polymorphic Study. Mol Pharm. 2020 01 06; 17(1):21-31.