Abstract
This study aims to highlight the relationships between the structure of smell compounds and their odors. For this purpose, heterogeneous data sources were screened, and 6038 odorant compounds and their known associated odors (162 odor notes) were compiled, each individual molecule being represented with a set of 1024 structural fingerprint. Several dimensional reduction techniques (PCA, MDS, t-SNE and UMAP) with two clustering methods (k-means and agglomerative hierarchical clustering AHC) were assessed based on the calculated fingerprints. The combination of UMAP with k-means and AHC methods allowed to obtain a good representativeness of odors by clusters, as well as the best visualization of the proximity of odorants on the basis of their molecular structures. The presence or absence of molecular substructures has been calculated on odorant in order to link chemical groups to odors. The results of this analysis bring out some associations for both the odor notes and the chemical structures of the molecules such as “woody” and “spicy” notes with allylic and bicyclic structures, “balsamic” notes with unsaturated rings, both “sulfurous” and “citrus” with aldehydes, alcohols, carboxylic acids, amines and sulfur compounds, and “oily”, “fatty” and “fruity” characterized by esters and with long carbon chains. Overall, the use of UMAP associated to clustering is a promising method to suggest hypotheses on the odorant structure-odor relationships.
Highlights
Odorant molecules are largely used in food, cosmetic and perfumes [1, 2]
With the aim to highlight the links between the molecular structure of smell compounds and their odor notes, we assessed four-dimensional reduction techniques applied to the molecular structures of 6038 smell compounds encoded by 1024- bit fingerprints
The spreading of smell compounds in a two-dimensional space was obtained for each technique
Summary
Odorant molecules are largely used in food, cosmetic and perfumes [1, 2]. the extra-nasally expression of ORs receptors suggest their potential therapeutic interest [3].The olfactory system can discriminate a large range of odorants of different shapes, sizes, and chemical functions [4]. Odorant molecules are largely used in food, cosmetic and perfumes [1, 2]. The extra-nasally expression of ORs receptors suggest their potential therapeutic interest [3]. The olfactory system can discriminate a large range of odorants of different shapes, sizes, and chemical functions [4]. The discriminatory capacity is carried out through various processes. The olfactory perception begins at the olfactory epithelium level with the activation of olfactory receptors (ORs) by the binding of odorants.
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