Objective
Data-driven methods promise to enable a highly structured approach for the development of asymmetric catalytic reactions, founded both on experimental and computational data. In this new but underdeveloped method, a small number of experiments is performed and that data is used to make a mathematical model to predict how new ligands will behave. Such a model is based on calculated or measured physical descriptors of the ligand, and correlations obtained between enantioselectivity and such descriptors also provide mechanistic insight. In an iterative (“looped”) approach, the model’s predictions are tested experimentally, and fed back to make an improved model, which is again tested experimentally, until satisfactory stereoselectivity and yield is obtained. Importantly, the integration and feedback of computational and experimental data during the research process is a significantly more efficient approach to developing asymmetric catalytic reactions and also provides mechanistic insight as the reaction is developed.
The main research aim of this doctoral network is to develop powerful and readily applicable workflows for data-driven development of stereoselective catalysis.
Using this data-driven approach requires a fundamentally different experimental workflow to developing catalytic reactions than is currently employed in most research laboratories. Since this requires a fundamental change in the way most experimental groups work, the data-driven approach is not widespread and remains underdeveloped. The next generation of chemists requires training in combined and integrated computational and experimental approaches, both in academia and industry.
The main training aim of this doctoral network is to train researchers in comprehensive data-driven experimental approach for realizing challenging asymmetric catalytic methods.
Fields of science
Programme(s)
- HORIZON.1.2 - Marie Skłodowska-Curie Actions (MSCA) Main Programme
Funding Scheme
HORIZON-TMA-MSCA-DN - HORIZON TMA MSCA Doctoral NetworksCoordinator
09111 Chemnitz
Germany
See on map
Participants (7)
28049 Madrid
See on map
72074 Tuebingen
See on map
9712CP Groningen
See on map
32000 Haifa
See on map
4 Dublin
See on map
15782 Santiago De Compostela
See on map
84105 Beer Sheva
See on map
Partners (11)
Partner organisations contribute to the implementation of the action, but do not sign the Grant Agreement.
1211 Geneve
See on map
Partner organisations contribute to the implementation of the action, but do not sign the Grant Agreement.
80523 2001 Fort Collins
See on map
Partner organisations contribute to the implementation of the action, but do not sign the Grant Agreement.
67063 Ludwigshafen Am Rhein
See on map
Partner organisations contribute to the implementation of the action, but do not sign the Grant Agreement.
28042 Madrid
See on map
Partner organisations contribute to the implementation of the action, but do not sign the Grant Agreement.
13353 Berlin
See on map
Partner organisations contribute to the implementation of the action, but do not sign the Grant Agreement.
02139 Cambridge
See on map
Partner organisations contribute to the implementation of the action, but do not sign the Grant Agreement.
W2 6BD London
See on map
Partner organisations contribute to the implementation of the action, but do not sign the Grant Agreement.
64293 Darmstadt
See on map
Partner organisations contribute to the implementation of the action, but do not sign the Grant Agreement.
DD1 3JT Dundee
See on map
The organization defined itself as SME (small and medium-sized enterprise) at the time the Grant Agreement was signed.
Partner organisations contribute to the implementation of the action, but do not sign the Grant Agreement.
32000 Haifa
See on map
Partner organisations contribute to the implementation of the action, but do not sign the Grant Agreement.
OX1 2JD Oxford
See on map