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. 2021 Feb 27;246(9):1011–1024. doi: 10.1177/1535370221993422

Table 3.

Computational studies for ligand prediction of olfactory receptors in recent years.

Olfactory receptors Representative known ligands Molecule/dataset for computational studies Research categories and methodologies Year
OR51E1 Eugenyl acetate; 2,4-dinitrotoluene; methyl furfuryl disulfide Library of 128 compounds from literature LBDD. SVM-based virtual screening; QSAR; homology modeling 2018
OR1A1 Ethyl phenylacetate; trans-anethole Library of 315 compounds from literature LBDD. SVM-based virtual screening; QSAR; homology modeling 2018
OR2W1 Octanal; benzophenone; eugenyl acetate Library of 274 compounds from literature LBDD. SVM-based virtual screening; QSAR; homology modeling 2018
MOR256-3 Benzaldehyde; 2,3-butanediol; coumarin Library of 73 compounds from literature LBDD. SVM-based virtual screening; QSAR; homology modeling 2018
OR1G1 Nonanal; 9-decen-1-ol; camphor Library of 173 compounds from literature LBDD. SVM; RF; naı ¨ve Bayes; neural network 2018
Olfr73 Isoeugenol; p-isobutylphenol ZINC database of 1.58 million molecules SBDD. MD; molecular docking; PH4 search; interaction fingerprint analysis 2019
MOR42-3 α-hexyl cinnamaldehyde Library of 574 odorants SBDD. Homology modeling; molecular docking; free energy calculation 2014