Pred-O3, a web server to predict molecules, olfactory receptors and odor relationships.

The sense of smell is a biological process involving volatile molecules that interact with proteins called olfactory receptors to transmit a nervous message that allows the recognition of a perceived odor. However, the relationships between odorant molecules, olfactory receptors and odors (O3) are far from being well understood due to the combinatorial olfactory codes and large family of olfactory receptors. This is the reason why, based on 5802 odorant molecules and their annotations to 863 olfactory receptors (human) and 7029 odors and flavors annotations, a web server called Pred-O3 has been designed to provide insights into olfaction.

Bitter Odorants and Odorous Bitters: Toxicity and Human TAS2R Targets.

Flavor is perceived through the olfactory, taste, and trigeminal systems, mediated by designated GPCRs and channels. Signal integration occurs mainly in the brain, but some cross-reactivities occur at the receptor level. Here, we predict potential bitterness and taste receptors targets for thousands of odorants.

Combining the Classification and Pharmacophore Approaches to Understand Homogeneous Olfactory Perceptions at Peripheral Level: Focus on Two Aroma Mixtures.

The mechanisms involved in the homogeneous perception of odorant mixtures remain largely unknown. With the aim of enhancing knowledge about blending and masking mixture perceptions, we focused on structure-odor relationships by combining the classification and pharmacophore approaches. We built a dataset of about 5000 molecules and their related odors and reduced the multidimensional space defined by 1014 fingerprints representing the structures to a tridimensional 3D space using uniform manifold approximation and projection (UMAP).

Application of artificial intelligence to decode the relationships between smell, olfactory receptors and small molecules.

Deciphering the relationship between molecules, olfactory receptors (ORs) and corresponding odors remains a challenging task. It requires a comprehensive identification of ORs responding to a given odorant. With the recent advances in artificial intelligence and the growing research in decoding the human olfactory perception from chemical features of odorant molecules, the applications of advanced machine learning have been revived.

Smell compounds classification using UMAP to increase knowledge of odors and molecular structures linkages.

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.