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Design of a Genetic Algorithm for the Simulated Evolution of a Library of Asymmetric Transfer Hydrogenation Catalysts |
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| Authors: | Nicolas Vriamont Bernadette Govaerts Prof. Pierre Grenouillet Claude de Bellefon Dr. Olivier Riant Prof. |
| Affiliation: | 1. Departement de Chimie Organique et Médicinale, Université catholique de Louvain, Batiment Lavoisier, Place Pasteur, 1, 1348 Louvain‐la‐Neuve (Belgium), Fax: (+32)?104‐741‐68;2. Institut de Statistique, Université catholique de Louvain, 20 voie du roman pays, 1348 Louvain‐la‐Neuve (Belgium);3. Laboratoire de Génie des Procédés Catalytiques, CNRS‐ESCPE Lyon, BP2077, 69616 Villeurbanne (France), Fax: (+33)?4‐7243‐1754 |
| Abstract: | Breeding new catalysts : A library of 1980 catalysts was designed for asymmetric hydrogen transfer to acetophenone. The library was submitted to evaluation and further simulated evolution experiments, based on a genetic algorithm (see scheme). We demonstrated that it was easily possible to get 5–6 of the ten best catalysts, while investigating only 10% of the library.  |
| Keywords: | asymmetric catalysis genetic algorithm simulated evolution transfer hydrogenation |