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
|
| 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 | 1 | 0 | 1 |
| 2013 | 0 | 3 | 3 |
| 2014 | 0 | 2 | 2 |
| 2015 | 1 | 4 | 5 |
| 2016 | 0 | 2 | 2 |
| 2017 | 1 | 3 | 4 |
| 2018 | 1 | 5 | 6 |
| 2019 | 1 | 2 | 3 |
| 2020 | 1 | 4 | 5 |
| 2021 | 0 | 6 | 6 |
| 2022 | 0 | 1 | 1 |
| 2023 | 0 | 2 | 2 |
| 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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Development of Novel Indole-Based Covalent Inhibitors of TEAD as Potential Antiliver Cancer Agents. J Med Chem. 2024 Sep 26; 67(18):16270-16295.
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CopA3 peptide inhibits MDM2-p53 complex stability in colorectal cancers and activates p53 mediated cell death machinery. Life Sci. 2023 Apr 01; 318:121476.
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Carbohydrate-Small Molecule Hybrids as Lead Compounds Targeting IL-6 Signaling. Molecules. 2023 Jan 09; 28(2).
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Synthesis of 3-N-/O-/S-methyl-imidazo[1,2-a] pyridine derivatives for caspase-3 mediated apoptosis induced anticancer activity. Bioorg Chem. 2022 08; 125:105882.
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3D-QSAR and scaffold hopping based designing of benzo[d]ox-azol-2(3H)-one and 2-oxazolo[4,5-b]pyridin-2(3H)-one derivatives as selective aldehyde dehydrogenase 1A1 inhibitors: Synthesis and biological evaluation. Arch Pharm (Weinheim). 2022 Sep; 355(9):e2200108.
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QSAR and deep learning model for virtual screening of potential inhibitors against Inosine 5' Monophosphate dehydrogenase (IMPDH) of Cryptosporidium parvum. J Mol Graph Model. 2022 03; 111:108108.
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Whey-Derived Peptides at the Heart of the COVID-19 Pandemic. Int J Mol Sci. 2021 Oct 28; 22(21).
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Identification of potent small molecule inhibitors of SARS-CoV-2 entry. SLAS Discov. 2022 01; 27(1):8-19.
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Mechanistic Duality of Bacterial Efflux Substrates and Inhibitors: Example of Simple Substituted Cinnamoyl and Naphthyl Amides. ACS Infect Dis. 2021 09 10; 7(9):2650-2665.
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Cyclodextrin based bone regenerative inclusion complex for resveratrol in postmenopausal osteoporosis. Eur J Pharm Biopharm. 2021 Oct; 167:127-139.