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
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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 |
|---|
| 2013 | 0 | 1 | 1 |
| 2015 | 0 | 1 | 1 |
| 2016 | 1 | 0 | 1 |
| 2021 | 0 | 2 | 2 |
| 2022 | 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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Kutkat O, Moatasim Y, Al-Karmalawy AA, Abulkhair HS, Gomaa MR, El-Taweel AN, Abo Shama NM, GabAllah M, Mahmoud DB, Kayali G, Ali MA, Kandeil A, Mostafa A. Robust antiviral activity of commonly prescribed antidepressants against emerging coronaviruses: in vitro and in silico drug repurposing studies. Sci Rep. 2022 Jul 28; 12(1):12920.
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Srour AM, Panda SS, Mostafa A, Fayad W, El-Manawaty MA, A F Soliman A, Moatasim Y, El Taweel A, Abdelhameed MF, Bekheit MS, Ali MA, Girgis AS. Synthesis of aspirin-curcumin mimic conjugates of potential antitumor and anti-SARS-CoV-2 properties. Bioorg Chem. 2021 12; 117:105466.
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Seliem IA, Panda SS, Girgis AS, Moatasim Y, Kandeil A, Mostafa A, Ali MA, Nossier ES, Rasslan F, Srour AM, Sakhuja R, Ibrahim TS, Abdel-Samii ZKM, Al-Mahmoudy AMM. New quinoline-triazole conjugates: Synthesis, and antiviral properties against SARS-CoV-2. Bioorg Chem. 2021 09; 114:105117.
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Huwe PJ, Xu Q, Shapovalov MV, Modi V, Andrake MD, Dunbrack RL. Biological function derived from predicted structures in CASP11. Proteins. 2016 Sep; 84 Suppl 1:370-91.
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Tyagi M, Iordanskiy S, Ammosova T, Kumari N, Smith K, Breuer D, Ilatovskiy AV, Kont YS, Ivanov A, Üren A, Kovalskyy D, Petukhov M, Kashanchi F, Nekhai S. Reactivation of latent HIV-1 provirus via targeting protein phosphatase-1. Retrovirology. 2015 Jul 16; 12:63.
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Afanador GA, Muench SP, McPhillie M, Fomovska A, Schön A, Zhou Y, Cheng G, Stec J, Freundlich JS, Shieh HM, Anderson JW, Jacobus DP, Fidock DA, Kozikowski AP, Fishwick CW, Rice DW, Freire E, McLeod R, Prigge ST. Discrimination of potent inhibitors of Toxoplasma gondii enoyl-acyl carrier protein reductase by a thermal shift assay. Biochemistry. 2013 Dec 23; 52(51):9155-66.