Transport features predict if a molecule is odorous

Emily J. Mayhew, Charles J. Arayata, Richard C. Gerkin, Brian K. Lee, Jonathan M. Magill, Lindsey L. Snyder, Kelsie A. Little, Chung Wen Yu, Joel D. Mainland

Research output: Contribution to journalArticlepeer-review

Abstract

SignificanceWhat makes a molecule have a smell? This simple question represents a significant gap in our understanding of olfaction. To answer it, we trained models to predict whether molecules were odorous based on molecular characteristics and noted which characteristics were needed to make correct predictions. We found that molecules with sufficient volatility and hydrophobicity are generally odorous, which suggests that reaching olfactory receptors is the dominant barrier for prospective olfactory stimuli. Based on these criteria, there are billions of molecules that are likely odorous but have never been smelled. We can now recognize an odorous molecule from its structure, and this guides us to discover new classes of odorants and include all types of odorants in our study of smell.

Original languageEnglish (US)
Pages (from-to)e2116576119
JournalProceedings of the National Academy of Sciences of the United States of America
Volume119
Issue number15
DOIs
StatePublished - Apr 12 2022

Keywords

  • machine learning
  • odor space
  • olfaction
  • physical transport

ASJC Scopus subject areas

  • General

Fingerprint

Dive into the research topics of 'Transport features predict if a molecule is odorous'. Together they form a unique fingerprint.

Cite this