Electronic-structure informatics study on correlation between classification of plant-derived molecules and scent

Abstract

We carried out electronic structure calculations on molecules having scent, and evaluated quantitative indices (electronic descriptors). Based on the calculated electronic descriptors, a correlation between electronic similarities and scents of the molecules was investigated. Through this analysis, we found that a good correlation exists between these characteristics. By using the same analysis method, we tried to predict a scent of one target molecule. It is shown that our prediction is consistent with the linguistic expression of the molecule reported in the literature.