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.
To see the data from this visualization as text,
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| Year | Major Topic | Minor Topic | Total |
|---|
| 2012 | 2 | 4 | 6 |
| 2013 | 0 | 1 | 1 |
| 2014 | 1 | 6 | 7 |
| 2015 | 2 | 6 | 8 |
| 2016 | 1 | 3 | 4 |
| 2017 | 1 | 4 | 5 |
| 2018 | 0 | 6 | 6 |
| 2019 | 0 | 4 | 4 |
| 2020 | 1 | 4 | 5 |
| 2021 | 0 | 3 | 3 |
| 2022 | 0 | 2 | 2 |
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Below are the most recent publications written about "Molecular Docking Simulation" by people in Profiles.
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Small molecules targeting the NADH-binding pocket of VDAC modulate mitochondrial metabolism in hepatocarcinoma cells. Biomed Pharmacother. 2022 Jun; 150:112928.
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A Selective and Orally Bioavailable Quinoline-6-Carbonitrile-Based Inhibitor of CDK8/19 Mediator Kinase with Tumor-Enriched Pharmacokinetics. J Med Chem. 2022 02 24; 65(4):3420-3433.
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RSK1 vs. RSK2 Inhibitory Activity of the Marine ?-Carboline Alkaloid Manzamine A: A Biochemical, Cervical Cancer Protein Expression, and Computational Study. Mar Drugs. 2021 Sep 07; 19(9).
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An Integrated Approach toward NanoBRET Tracers for Analysis of GPCR Ligand Engagement. Molecules. 2021 May 12; 26(10).
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Asah2 Represses the p53-Hmox1 Axis to Protect Myeloid-Derived Suppressor Cells from Ferroptosis. J Immunol. 2021 03 15; 206(6):1395-1404.
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Rationally Designed ACE2-Derived Peptides Inhibit SARS-CoV-2. Bioconjug Chem. 2021 01 20; 32(1):215-223.
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Bioinformatic study to discover natural molecules with activity against COVID-19. F1000Res. 2020; 9:1203.
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Coronavirus disease 2019 drug discovery through molecular docking. F1000Res. 2020; 9:502.
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Peptidomimetic Polo-Box-Targeted Inhibitors that Engage PLK1 in Tumor Cells and Are Selective against the PLK3 Tumor Suppressor. ChemMedChem. 2020 06 17; 15(12):1058-1066.
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Osthole, a Natural Plant Derivative Inhibits MRGPRX2 Induced Mast Cell Responses. Front Immunol. 2020; 11:703.