 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.
To see the data from this visualization as text, click here.
| Year | Major Topic | Minor Topic | Total |
|---|
| 2012 | 2 | 4 | 6 | | 2013 | 0 | 4 | 4 | | 2014 | 0 | 7 | 7 | | 2015 | 1 | 7 | 8 | | 2016 | 1 | 6 | 7 | | 2017 | 0 | 4 | 4 | | 2018 | 0 | 7 | 7 | | 2019 | 2 | 5 | 7 | | 2020 | 1 | 5 | 6 | | 2021 | 0 | 7 | 7 | | 2022 | 0 | 6 | 6 | | 2023 | 0 | 2 | 2 | | 2024 | 3 | 2 | 5 | | 2025 | 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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Mahajan S, Kumar R, Singh A, Dhaka P, Pareek A, Kumar P, Tomar S. Targeting the host protein G3BP1 for the discovery of novel antiviral inhibitors against Chikungunya virus. Virology. 2025 Jul; 608:110551.
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Patrick C, Ettah U, Nguyen V, Hart C, Atchley E, Mallela K, Scheinman RI, Monte AA. Functional differences in the mu opioid receptor SNP 118A>G are dependent on receptor splice-variant and?agonist-specific recruitment of ?-arrestin. Clin Transl Sci. 2024 Aug; 17(8):e13888.
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Briganti L, Manzine LR, de Mello Capetti CC, de Ara?jo EA, de Oliveira Arnoldi Pellegrini V, Guimaraes FEG, de Oliveira Neto M, Polikarpov I. Unravelling biochemical and structural features of Bacillus licheniformis GH5 mannanase using site-directed mutagenesis and high-resolution protein crystallography studies. Int J Biol Macromol. 2024 Aug; 274(Pt 2):133182.
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Dousa KM, Shin E, Kurz SG, Plummer M, Nantongo M, Bethel CR, Taracila MA, Nguyen DC, Kreiswith BN, Daley CL, Remy KE, Holland SM, Bonomo RA. Synergistic effects of sulopenem in combination with cefuroxime or durlobactam against Mycobacterium abscessus. mBio. 2024 Jun 12; 15(6):e0060924.
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Mickus R, Ra?kevicius V, Sarapiniene I, Mikalayeva V, Prekeris R, Skeberdis VA. Phosphorylation-dependent allosteric regulation of Cx43 gap junction inhibitor potency. Biomed Pharmacother. 2024 May; 174:116550.
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Cele N, Awolade P, Seboletswe P, Khubone L, Olofinsan K, Islam MS, Jordaan A, Warner DF, Singh P. Synthesis,Antidiabetic and Antitubercular Evaluation of Quinoline-pyrazolopyrimidine hybrids and Quinoline-4-Arylamines. ChemistryOpen. 2024 Sep; 13(9):e202400014.
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Huynh TN, Shukla S, Reigan P, Parker R. Identification of PARN nuclease activity inhibitors by computational-based docking and high-throughput screening. Sci Rep. 2023 03 31; 13(1):5244.
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Wang P, Xu J, Sun Q, Ge Q, Qiu M, Zou K, Ying J, Yuan W, Chen J, Zeng Q, Cui Q, Jin H, Zhang C, Li F. Chondroprotective Mechanism of Eucommia ulmoides Oliv.-Glycyrrhiza uralensis Fisch. Couplet Medicines in Knee Osteoarthritis via Experimental Study and Network Pharmacology Analysis. Drug Des Devel Ther. 2023; 17:633-646.
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El-Khouly OA, Henen MA, El-Sayed MA, El-Messery SM. Design, synthesis and computational study of new benzofuran hybrids as dual PI3K/VEGFR2 inhibitors targeting cancer. Sci Rep. 2022 10 12; 12(1):17104.
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Dahal SR, Lewellen JL, Ayyappan S, Chaudhary BP, Nukala V, Mohanty S. Ostrinia furnacalis PBP2 solution NMR structure: Insight into ligand binding and release mechanisms. Protein Sci. 2022 10; 31(10):e4438.
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