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

Freshness flavour perception via quantum-inspired and quantum ligand-based virtual screening | Research Square window.SnipcartSettings = { analytics: { enabled: false } }; (function() { var accessVector = localStorage.getItem('access_vector') || ''; window.dataLayer = window.dataLayer || []; if (accessVector) { window.dataLayer.push({ user: { profile: { profileInfo: { snid: accessVector } } } }); } })(); (function(w,d,s,l,i){w[l]=w[l]||[];w[l].push({'gtm.start':new Date().getTime(),event:'gtm.js'});var f=d.getElementsByTagName(s)[0],j=d.createElement(s),dl=l!='dataLayer'?'&l='+l:'';j.async=true;j.src='https://www.googletagmanager.com/gtm.js?id='+i+dl;f.parentNode.insertBefore(j,f);})(window,document,'script','dataLayer','GTM-K279D39R'); Browse Preprints In Review Journals COVID-19 Preprints AJE Video Bytes Research Tools Research Promotion AJE Professional Editing AJE Rubriq About Preprint Platform In Review Editorial Policies Our Team Advisory Board Help Center Sign In Submit a Preprint Cite Share Download PDF Article Freshness flavour perception via quantum-inspired and quantum ligand-based virtual screening Antón Rodríguez-Otero, Mariamo Mussa Juane, María Paredes-Ramos, and 5 more This is a preprint; it has not been peer reviewed by a journal. https://doi.org/ 10.21203/rs.3.rs-6062772/v1 This work is licensed under a CC BY 4.0 License Status: Under Review Version 1 posted 9 You are reading this latest preprint version 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. Biological sciences/Computational biology and bioinformatics Physical sciences/Physics/Quantum physics/Quantum simulation Freshness perception Digital Annealer Quantum Computing hop beer Full Text Additional Declarations No competing interests reported. Supplementary Files Supportinginformationvf.docx Cite Share Download PDF Status: Under Review Version 1 posted Editorial decision: Revision requested 10 Jun, 2025 Reviews received at journal 05 Jun, 2025 Reviewers agreed at journal 19 Mar, 2025 Reviewers agreed at journal 16 Mar, 2025 Reviewers agreed at journal 14 Mar, 2025 Reviewers invited by journal 14 Mar, 2025 Editor assigned by journal 28 Feb, 2025 Submission checks completed at journal 26 Feb, 2025 First submitted to journal 19 Feb, 2025 You are reading this latest preprint version Research Square lets you share your work early, gain feedback from the community, and start making changes to your manuscript prior to peer review in a journal. As a division of Research Square Company, we’re committed to making research communication faster, fairer, and more useful. We do this by developing innovative software and high quality services for the global research community. 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Also discoverable on Platform About Our Team In Review Editorial Policies Advisory Board Help Center Resources Author Services Accessibility API Access RSS feed Manage Cookie Preferences © Research Square 2026 | ISSN 2693-5015 (online) Privacy Policy Terms of Service Do Not Sell My Personal Information {"props":{"pageProps":{"initialData":{"identity":"rs-6062772","acceptedTermsAndConditions":true,"allowDirectSubmit":false,"archivedVersions":[],"articleType":"Article","associatedPublications":[],"authors":[{"id":433369583,"identity":"4be5a874-a2d2-41d4-b93a-18fc2630dc9a","order_by":0,"name":"Antón Rodríguez-Otero","email":"","orcid":"","institution":"FSAS Fujitsu International Quantum Center","correspondingAuthor":false,"prefix":"","firstName":"Antón","middleName":"","lastName":"Rodríguez-Otero","suffix":""},{"id":433369584,"identity":"3a5d5273-5998-45fd-a4b5-ee7e8ef1bbeb","order_by":1,"name":"Mariamo Mussa Juane","email":"","orcid":"","institution":"Centro de Supercomputación de 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