Project description
Predictive workflows for dynamic kinetic resolution
Supported by the Marie Skłodowska-Curie Actions programme, the DataDKR project aims to transform how scientists refine dynamic kinetic resolutions, a complex class of chemical transformations. Traditional methods often struggle with these reactions. DataDKR will combine experimental data with computational workflows to build more effective tools. Focusing on the synthesis of chiral phosphorus and sulphur molecules, the project seeks to develop statistical models that accurately predict reaction outcomes and identify the chemical drivers of material interactions. Ultimately, the project will provide a digital roadmap to streamline the handling of high-value compounds through data-driven insights. This advancement may bridge the gap between synthetic organic chemistry and modern information science and simplify intricate laboratory challenges.
Objective
The optimization of asymmetric catalytic transformations is a complex multivariate problem where numerous interdependent variables must be tuned simultaneously. While data-science approaches have successfully begun to guide reaction optimization, their application has largely been confined to relatively simple systems. The present DataDKR project aims to extend these methods to the more challenging yet synthetically useful class of dynamic kinetic resolutions (DKRs). Experimental and computational workflows will be combined to generate high-quality datasets, which will underpin the construction of predictive, statistically robust models capable of capturing intrinsic aspects of DKR processes across different substrates and background racemization strategies. Two synthetically relevant case studies—the enantioselective synthesis of chiral-at-phosphorus and chiral-at-sulphur compounds via DKR—will serve as benchmarks for model development and generalization. By identifying and encoding the unique features that govern the reactivity and selectivity of DKRs, the project will deliver a broadly applicable, data-driven framework for the rational optimization of these complex systems, advancing synthetic organic chemistry and data science in tandem.
Fields of science (EuroSciVoc)
CORDIS classifies projects with EuroSciVoc, a multilingual taxonomy of fields of science, through a semi-automatic process based on NLP techniques. See: The European Science Vocabulary.
CORDIS classifies projects with EuroSciVoc, a multilingual taxonomy of fields of science, through a semi-automatic process based on NLP techniques. See: The European Science Vocabulary.
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Keywords
Project’s keywords as indicated by the project coordinator. Not to be confused with the EuroSciVoc taxonomy (Fields of science)
Project’s keywords as indicated by the project coordinator. Not to be confused with the EuroSciVoc taxonomy (Fields of science)
Programme(s)
Multi-annual funding programmes that define the EU’s priorities for research and innovation.
Multi-annual funding programmes that define the EU’s priorities for research and innovation.
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HORIZON.1.2 - Marie Skłodowska-Curie Actions (MSCA)
MAIN PROGRAMME
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Topic(s)
Calls for proposals are divided into topics. A topic defines a specific subject or area for which applicants can submit proposals. The description of a topic comprises its specific scope and the expected impact of the funded project.
Calls for proposals are divided into topics. A topic defines a specific subject or area for which applicants can submit proposals. The description of a topic comprises its specific scope and the expected impact of the funded project.
Funding Scheme
Funding scheme (or “Type of Action”) inside a programme with common features. It specifies: the scope of what is funded; the reimbursement rate; specific evaluation criteria to qualify for funding; and the use of simplified forms of costs like lump sums.
Funding scheme (or “Type of Action”) inside a programme with common features. It specifies: the scope of what is funded; the reimbursement rate; specific evaluation criteria to qualify for funding; and the use of simplified forms of costs like lump sums.
HORIZON-TMA-MSCA-PF-GF - HORIZON TMA MSCA Postdoctoral Fellowships - Global Fellowships
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Call for proposal
Procedure for inviting applicants to submit project proposals, with the aim of receiving EU funding.
Procedure for inviting applicants to submit project proposals, with the aim of receiving EU funding.
(opens in new window) HORIZON-MSCA-2025-PF
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Net EU financial contribution. The sum of money that the participant receives, deducted by the EU contribution to its linked third party. It considers the distribution of the EU financial contribution between direct beneficiaries of the project and other types of participants, like third-party participants.
28049 Madrid
Spain
The total costs incurred by this organisation to participate in the project, including direct and indirect costs. This amount is a subset of the overall project budget.