Functional odor classification through a medicinal chemistry approach

Science Advances
Erwan PoivetS Firestein

Abstract

Crucial for any hypothesis about odor coding is the classification and prediction of sensory qualities in chemical compounds. The relationship between perceptual quality and molecular structure has occupied olfactory scientists throughout the 20th century, but details of the mechanism remain elusive. Odor molecules are typically organic compounds of low molecular weight that may be aliphatic or aromatic, may be saturated or unsaturated, and may have diverse functional polar groups. However, many molecules conforming to these characteristics are odorless. One approach recently used to solve this problem was to apply machine learning strategies to a large set of odors and human classifiers in an attempt to find common and unique chemical features that would predict a chemical's odor. We use an alternative method that relies more on the biological responses of olfactory sensory neurons and then applies the principles of medicinal chemistry, a technique widely used in drug discovery. We demonstrate the effectiveness of this strategy through a classification for esters, an important odorant for the creation of flavor in wine. Our findings indicate that computational approaches that do not account for biological responses will be pla...Continue Reading

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Citations

May 22, 2019·Proceedings of the National Academy of Sciences of the United States of America·Fei LiLinxian Li
Jun 23, 2019·International Journal of Molecular Sciences·Manon GenvaMarie-Laure Fauconnier
Jul 17, 2020·Clinical and Experimental Otorhinolaryngology·Jong-Gyun HaChang-Hoon Kim
Jul 8, 2020·Molecules : a Journal of Synthetic Chemistry and Natural Product Chemistry·Anne TromelinThierry Thomas-Danguin
Jan 4, 2021·Cognitive Science·Yasmina Jraissati, Ophelia Deroy
Dec 29, 2020·Journal of Theoretical Biology·Ann-Sophie Barwich
Jan 8, 2021·Cell and Tissue Research·Smija M KurianLuis R Saraiva
Jun 27, 2021·The Journal of Membrane Biology·Mercedes Alfonso-Prieto
Jul 16, 2021·The Journal of Biological Chemistry·Ria GuptaGaurav Ahuja

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Software Mentioned

MATLAB
StatView
MetaMorph Premier
Dragon
Molinspiration Cheminformatics

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