 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 | 3 | 3 | | 2014 | 0 | 3 | 3 | | 2015 | 0 | 5 | 5 | | 2016 | 1 | 5 | 6 | | 2017 | 0 | 4 | 4 | | 2018 | 1 | 4 | 5 | | 2019 | 0 | 3 | 3 | | 2020 | 1 | 3 | 4 | | 2021 | 0 | 4 | 4 | | 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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Hicks EG, Kandel SE, Lampe JN. Identification of Aloe-derived natural products as prospective lead scaffolds for SARS-CoV-2 main protease (Mpro) inhibitors. Bioorg Med Chem Lett. 2022 06 15; 66:128732.
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Showers WM, Leach SM, Kechris K, Strong M. Longitudinal analysis of SARS-CoV-2 spike and RNA-dependent RNA polymerase protein sequences reveals the emergence and geographic distribution of diverse mutations. Infect Genet Evol. 2022 01; 97:105153.
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Wahid AA, Dunphy RW, Macpherson A, Gibson BG, Kulik L, Whale K, Back C, Hallam TM, Alkhawaja B, Martin RL, Meschede I, Laabei M, Lawson ADG, Holers VM, Watts AG, Crennell SJ, Harris CL, Marchbank KJ, van den Elsen JMH. Insights Into the Structure-Function Relationships of Dimeric C3d Fragments. Front Immunol. 2021; 12:714055.
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Ahmed SK, Haese NN, Cowan JT, Pathak V, Moukha-Chafiq O, Smith VJ, Rodzinak KJ, Ahmad F, Zhang S, Bonin KM, Streblow AD, Streblow CE, Kreklywich CN, Morrison C, Sarkar S, Moorman N, Sander W, Allen R, DeFilippis V, Tekwani BL, Wu M, Hirsch AJ, Smith JL, Tower NA, Rasmussen L, Bostwick R, Maddry JA, Ananthan S, Gerdes JM, Augelli-Szafran CE, Suto MJ, Morrison TE, Heise MT, Streblow DN, Pathak AK. Targeting Chikungunya Virus Replication by Benzoannulene Inhibitors. J Med Chem. 2021 04 22; 64(8):4762-4786.
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Kolaric A, Germe T, Hrast M, Stevenson CEM, Lawson DM, Burton NP, Vörös J, Maxwell A, Minovski N, Anderluh M. Potent DNA gyrase inhibitors bind asymmetrically to their target using symmetrical bifurcated halogen bonds. Nat Commun. 2021 01 08; 12(1):150.
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Alnaas AA, Watson-Siriboe A, Tran S, Negussie M, Henderson JA, Osterberg JR, Chon NL, Harrott BM, Oviedo J, Lyakhova T, Michel C, Reisdorph N, Reisdorph R, Shearn CT, Lin H, Knight JD. Multivalent lipid targeting by the calcium-independent C2A domain of synaptotagmin-like protein 4/granuphilin. J Biol Chem. 2021 Jan-Jun; 296:100159.
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Weaver MJ, Stump S, Campbell MJ, Backos DS, Li C, Reigan P, Adams E, Beall HD, Natale NR. 10-N-heterocylic aryl-isoxazole-amides (AIMs) have robust anti-tumor activity against breast and brain cancer cell lines and useful fluorescence properties. Bioorg Med Chem. 2020 11 15; 28(22):115781.
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Vann KR, Pal D, Morales GA, Burgoyne AM, Durden DL, Kutateladze TG. Design of thienopyranone-based BET inhibitors that bind multiple synthetic lethality targets. Sci Rep. 2020 07 21; 10(1):12027.
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Tripathi PK, Singh J, Gaurav N, Garg DK, Patel AK. In-silico and biophysical investigation of biomolecular interaction between naringin and nsP2 of the chikungunya virus. Int J Biol Macromol. 2020 Oct 01; 160:1061-1066.
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Esposito F, Sechi M, Pala N, Sanna A, Koneru PC, Kvaratskhelia M, Naesens L, Corona A, Grandi N, di Santo R, D'Amore VM, Di Leva FS, Novellino E, Cosconati S, Tramontano E. Discovery of dihydroxyindole-2-carboxylic acid derivatives as dual allosteric HIV-1 Integrase and Reverse Transcriptase associated Ribonuclease H inhibitors. Antiviral Res. 2020 02; 174:104671.
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