Predicting human olfactory perception from chemical features of odor molecules

Keller, Andreas and Gerkin, Richard C. and Guan, Yuanfang and Dhurandhar, Amit and Turu, Gábor and Szalai, Bence (2017) Predicting human olfactory perception from chemical features of odor molecules. SCIENCE, 355 (6327). pp. 820-826. ISSN 0036-8075

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Abstract

It is still not possible to predict whether a given molecule will have a perceived odor or what olfactory percept it will produce.We therefore organized the crowd-sourced DREAM Olfaction Prediction Challenge. Using a large olfactory psychophysical data set, teams developed machine-learning algorithms to predict sensory attributes of molecules based on their chemoinformatic features.The resulting models accurately predicted odor intensity and pleasantness and also successfully predicted 8 among 19 rated semantic descriptors ("garlic," "fish," "sweet," "fruit," "burnt," "spices," "flower," and "sour"). Regularized linear models performed nearly as well as random forest-based ones, with a predictive accuracy that closely approaches a key theoretical limit.These models help to predict the perceptual qualities of virtually any molecule with high accuracy and also reverse-engineer the smell of a molecule.

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