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DIgital Supramolecular Chemistry (DISC): Enabling the design of functional dynamic covalent libraries through chemistry automation and machine learning

Obiettivo

Nature's most advanced machinery, from enzymes to ribosomes, relies on the precise self-assembly of multiple components, where complex function emerges from a balance of dynamic covalent and non-covalent interactions. Synthetic chemistry has struggled to engineer such systems, as the fundamental design rules governing molecular recognition and self-organisation remain largely unknown. Our central hypothesis is that digital supramolecular chemistry (DISC) – combining autonomous physical measurements on an unprecedented scale with mechanistically-interpretable machine learning – will elucidate the structural drivers of molecular recognition needed to rationally design functional supramolecular systems for diverse applications, such as catalysis and sensing.

Our high-throughput experimental platform will generate rich thermodynamic data (from NMR, LC-MS, UV-Vis, and fluorescence) across diverse chemical libraries. To translate this complex data into mechanistic insight, we will build machine learning models that leverage chemically-interpretable features. This approach will move beyond prediction to reveal the robust quantitative structure-property-function relationships in supramolecular chemistry. The key objectives are to: (1) establish foundational, open-source toolkits of curated data, robust laboratory procedures, and predictive models to seed this emerging field; (2) elucidate the fundamental mechanisms governing supramolecular selectivity in dynamic covalent systems; and (3) use this new data-driven understanding to design and deliver sensors against challenging analytes.

By translating raw experimental data into fundamental, mechanistically-valid design principles, DISC will lead the necessary shift from “discovery” to “design” in synthetic and supramolecular chemistry. Our powerful methodology will enable on-demand creation of functional molecular assemblies, opening transformative opportunities in chemistry, medicine, and advanced materials.

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Meccanismo di finanziamento

HORIZON-ERC - HORIZON ERC Grants

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(si apre in una nuova finestra) ERC-2026-STG

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Istituzione ospitante

UNIVERSITY OF DURHAM
Contributo netto dell'UE
€ 2 109 332,00
Indirizzo
STOCKTON ROAD THE PALATINE CENTRE
DH1 3LE DURHAM
Regno Unito
Regione
North East (England) Tees Valley and Durham Durham CC
Tipo di attività
Higher or Secondary Education Establishments
Collegamenti
Costo totale
€ 2 109 332,00

Beneficiari (1)