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 | 2 | 2 |
| 2013 | 1 | 3 | 4 |
| 2014 | 0 | 1 | 1 |
| 2015 | 2 | 5 | 7 |
| 2016 | 2 | 5 | 7 |
| 2017 | 2 | 7 | 9 |
| 2018 | 3 | 6 | 9 |
| 2019 | 0 | 7 | 7 |
| 2020 | 2 | 21 | 23 |
| 2021 | 1 | 15 | 16 |
| 2022 | 0 | 13 | 13 |
| 2023 | 1 | 11 | 12 |
| 2024 | 0 | 3 | 3 |
| 2025 | 0 | 5 | 5 |
| 2026 | 1 | 1 | 2 |
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Below are the most recent publications written about "Molecular Docking Simulation" by people in Profiles.
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Assessment of Angiopep-2 targeting intracerebral a-synuclein aggregates in a PFF-induced rat model of Parkinson's disease based on 7T CEST-MRI. Brain Res Bull. 2026 Apr; 237:111783.
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Computational Ligand-Binding Site Prediction. Adv Exp Med Biol. 2026; 1496:193-216.
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Design, synthesis, and biological evaluation of Benzimidazole-Aminopyrimidine hybrids as selective P38a MAPK inhibitors targeting Neuroinflammation in an AlCl3-induced rat model of Alzheimer's disease. Bioorg Chem. 2026 02; 169:109391.
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Interplay of Vitamin D and Aryl Hydrocarbon Receptors in CD4+ T Cell Fate Determination. J Biochem Mol Toxicol. 2025 Aug; 39(8):e70360.
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Disruption of the Nucleolin-CXCR4 interaction by the DNA aptamer HY-4 halts colorectal cancer metastasis. Mol Ther. 2025 Oct 01; 33(10):4904-4922.
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Integrated network pharmacology and molecular docking combined with metabolomics to identify the pharmacological mechanisms of Jiedu Huoxue decoction against cisplatin-induced acute kidney injury. J Ethnopharmacol. 2025 Jul 24; 351:120088.
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A putative binding model of nitazene derivatives at the ?-opioid receptor. Neuropharmacology. 2025 Aug 01; 273:110437.
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Crystal structure of Trichinella spiralis calreticulin and the structural basis of its complement evasion mechanism involving C1q. Front Immunol. 2024; 15:1404752.
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Rational Design of TDP-43 Derived a-Helical Peptide Inhibitors: An In Silico Strategy to Prevent TDP-43 Aggregation in Neurodegenerative Disorders. ACS Chem Neurosci. 2024 03 20; 15(6):1096-1109.
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Pyrano[2,3-b]chromone derivatives as novel dual inhibitors of a-glucosidase and a-amylase: Design, synthesis, biological evaluation, and in silico studies. Bioorg Chem. 2024 04; 145:107207.