 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 | 0 | 2 | 2 | | 2013 | 1 | 1 | 2 | | 2015 | 1 | 1 | 2 | | 2016 | 0 | 2 | 2 | | 2017 | 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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Schwehm C, Kellam B, Garces AE, Hill SJ, Kindon ND, Bradshaw TD, Li J, Macdonald SJ, Rowedder JE, Stoddart LA, Stocks MJ. Design and Elaboration of a Tractable Tricyclic Scaffold To Synthesize Druglike Inhibitors of Dipeptidyl Peptidase-4 (DPP-4), Antagonists of the C-C Chemokine Receptor Type 5 (CCR5), and Highly Potent and Selective Phosphoinositol-3 Kinase d (PI3Kd) Inhibitors. J Med Chem. 2017 Feb 23; 60(4):1534-1554.
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Cherubin P, Garcia MC, Curtis D, Britt CB, Craft JW, Burress H, Berndt C, Reddy S, Guyette J, Zheng T, Huo Q, Quiñones B, Briggs JM, Teter K. Inhibition of Cholera Toxin and Other AB Toxins by Polyphenolic Compounds. PLoS One. 2016; 11(11):e0166477.
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Newton R, Bowler KA, Burns EM, Chapman PJ, Fairweather EE, Fritzl SJR, Goldberg KM, Hamilton NM, Holt SV, Hopkins GV, Jones SD, Jordan AM, Lyons AJ, Nikki March H, McDonald NQ, Maguire LA, Mould DP, Purkiss AG, Small HF, Stowell AIJ, Thomson GJ, Waddell ID, Waszkowycz B, Watson AJ, Ogilvie DJ. The discovery of 2-substituted phenol quinazolines as potent RET kinase inhibitors with improved KDR selectivity. Eur J Med Chem. 2016 Apr 13; 112:20-32.
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Ranganathan A, Stoddart LA, Hill SJ, Carlsson J. Fragment-Based Discovery of Subtype-Selective Adenosine Receptor Ligands from Homology Models. J Med Chem. 2015 Dec 24; 58(24):9578-90.
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Najjar M, Suebsuwong C, Ray SS, Thapa RJ, Maki JL, Nogusa S, Shah S, Saleh D, Gough PJ, Bertin J, Yuan J, Balachandran S, Cuny GD, Degterev A. Structure guided design of potent and selective ponatinib-based hybrid inhibitors for RIPK1. Cell Rep. 2015 Mar 24; 10(11):1850-60.
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Craft JW, Zhang H, Charendoff MN, Mindrebo JT, Schwartz RJ, Briggs JM. Associations between the Rho kinase-1 catalytic and PH domain regulatory unit. J Mol Graph Model. 2013 Nov; 46:74-82.
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Mallipeddi PL, Pedersen SE, Briggs JM. Interactions of acetylcholine binding site residues contributing to nicotinic acetylcholine receptor gating: role of residues Y93, Y190, K145 and D200. J Mol Graph Model. 2013 Jul; 44:145-54.
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Schein CH, Chen D, Ma L, Kanalas JJ, Gao J, Jimenez ME, Sower LE, Walter MA, Gilbertson SR, Peterson JW. Pharmacophore selection and redesign of non-nucleotide inhibitors of anthrax edema factor. Toxins (Basel). 2012 Nov 08; 4(11):1288-300.
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Mallipeddi PL, Joshi M, Briggs JM. Pharmacophore-based virtual screening to aid in the identification of unknown protein function. Chem Biol Drug Des. 2012 Dec; 80(6):828-42.
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