The invention relates to computer implemented methods for the prediction of the smell of a molecule, comprising providing a first
database comprising the structure, preferably the three- dimensional (3D) and / or
chemical structure, of one or more
olfactory receptor (OR), training a
machine learning model or AI on the data comprised within the first
database, providing a second
database comprising (i) the (3D) structure of one or more odorant molecule and (ii) a respective textual description of the
odor sensation induced by said one or more
odor molecule in a human subject, training a
machine learning (ML) model or
artificial intelligence (AI) on the data comprised within the second database, fitting the (3D) structure of the one or more
odor molecule to the (3D) structure of the one or more OR, thereby determining an affinity
score for each fitted combination of the one or more odor molecule with a respective
olfactory receptor, wherein the fitting comprises the use and training of a ML model or AI, wherein the affinity
score is indicative for the degree of fit of a respective odor molecule to the OR, creating a comprehensive third database or third data embedding structure / layer comprising the data of the first database, the second database and the affinity
score determined for each fitted combination of a respective odor molecule with a respective
olfactory receptor, providing the (3D) structure of at least a first odor molecule of interest, which is not comprised within the second database, and predicting an odor
sensation induced by the at least first odor molecule of interest in a human subject using
machine learning or AI considering the data comprised within the third database or third data embedding structure / layer.