Computational screening of umami tastants using deep learning.

Abstract

Umami, a fundamental human taste modality, refers to the savory flavors in meats and broths, often associated with monosodium glutamate and protein richness. With limited knowledge of umami molecules, the food industry seeks efficient approaches for identifying novel tastants. In this study, we have devised a virtual screening pipeline for identifying highly potent umami tastants from large molecular databases. We curated the most extensive classification dataset containing 439 umami and 428 non-umami molecules and trained a transformer-based architecture to differentiate between the two classes, achieving 93% accuracy. Additionally, we built a neural network model for predicting the potency of umami compounds, the first effort of its kind. The classification and potency prediction models were combined with similarity analysis and toxicity screening to build an end-to-end virtual framework for the rational discovery of novel tastants. We applied this framework to the FooDB database containing around 70,000 molecules as an illustrative use case for screening potent umami compounds. The screened molecules were validated using molecular docking with the umami taste receptor. This study demonstrates the potential of data-driven methods in discovering new tastants from structural and chemical features of molecules and proposes an efficient implementation for industrial applications.