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 | 0 | 1 | 1 |
| 2013 | 0 | 1 | 1 |
| 2014 | 0 | 3 | 3 |
| 2015 | 0 | 2 | 2 |
| 2016 | 0 | 2 | 2 |
| 2017 | 0 | 2 | 2 |
| 2018 | 1 | 2 | 3 |
| 2019 | 0 | 1 | 1 |
| 2020 | 1 | 3 | 4 |
| 2021 | 0 | 5 | 5 |
| 2023 | 0 | 2 | 2 |
| 2024 | 0 | 3 | 3 |
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Below are the most recent publications written about "Molecular Docking Simulation" by people in Profiles.
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Thymoquinone, artemisinin, and thymol attenuate proliferation of lung cancer cells as Sphingosine kinase 1 inhibitors. Biomed Pharmacother. 2024 Aug; 177:117123.
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Exploring therapeutic potential of Rutin by investigating its cyclin-dependent kinase 6 inhibitory activity and binding affinity. Int J Biol Macromol. 2024 Apr; 264(Pt 2):130624.
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Investigating the role of thymol as a promising inhibitor of pyruvate dehydrogenase kinase 3 for targeted cancer therapy. Int J Biol Macromol. 2024 Feb; 259(Pt 2):129314.
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Structure-based identification of novel inhibitors targeting the enoyl-ACP reductase enzyme of Acinetobacter baumannii. Sci Rep. 2023 12 04; 13(1):21331.
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Discovering potential inhibitors of Raf proto-oncogene serine/threonine kinase 1: a virtual screening approach towards anticancer drug development. J Biomol Struct Dyn. 2024 Feb-Mar; 42(4):1846-1857.
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Optimization of covalent docking for organophosphates interaction with Anopheles acetylcholinesterase. J Mol Graph Model. 2022 01; 110:108054.
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MAP/Microtubule Affinity Regulating Kinase 4 Inhibitory Potential of Irisin: A New Therapeutic Strategy to Combat Cancer and Alzheimer's Disease. Int J Mol Sci. 2021 Oct 12; 22(20).
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Structure-based investigation of MARK4 inhibitory potential of Naringenin for therapeutic management of cancer and neurodegenerative diseases. J Cell Biochem. 2021 10; 122(10):1445-1459.
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Targeting ebola virus VP40 protein through novel inhibitors: exploring the structural and dynamic perspectives on molecular landscapes. J Mol Model. 2021 Jan 25; 27(2):49.
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ABBV-744 as a potential inhibitor of SARS-CoV-2 main protease enzyme against COVID-19. Sci Rep. 2021 01 08; 11(1):234.