Freshness flavour perception via quantum-inspired and quantum ligand-based virtual screening

Abstract Flavour perception is a complex and critical biological process in the food industry in general and in beer production in particular. Taste is influenced by the simultaneous interaction of a large number of molecules present in food and beverages with specific receptors present on the taste buds of the tongue. To deepen the understanding of these mechanisms, this work evaluated the interaction of different molecules present in hops, one of the key ingredients of beer, with the freshness receptor. A ligand-based virtual screening protocol to inspect a database of potential ligands was solved with three different computational approaches, namely high-performance (HPC), quantum-inspired (QIC) and quantum computing (QC). This allowed the comparison of the structure and the chemical features of a database of hop and botanical molecules, helping to classify their freshness degree according to their similarity with a hit molecule as menthol, a well-known freshness sensation activator. Although QC is still in its infancy, this work demonstrates its applicability to the virtual screening problem in the food industry context. Moreover, QIC has shown comparable performance to state-of-the-art techniques, such as the ones solved with HPC.