In vision and hearing, the wavelength of light and frequency of sound are highly predictive of color and tone. In contrast, predicting the smell of a novel molecule from its chemical structure has not been solved. In other words, there is not a scientist or perfumer in the world who can view a novel molecular structure and predict how it will smell. Using models based on physicochemical properties, we can predict the intensity of a novel molecule at any concentration (r = 0.89, p &lt; 0.001), and the pleasantness (r = 0.71, p &lt; 0.001) and quality (r = 0.55, p &lt; 0.001) of single molecules in external validation. In summary, current models are now capable of looking at a novel molecular structure and predicting how it will smell.

Predicting human olfactory perception from molecular structure

255th National Meeting (2018)

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.