Genetic Optimization of Homogeneous Catalysts
Abstract: We present the NaviCatGA package, a versatile genetic algorithm capable of optimizing molecular catalyst structures using well‐suited fitness functions to achieve a set of targeted properties. The flexibility and generality of this tool are validated and demonstrated with two examples: i) Ligand optimization and exploration for Ni‐catalyzed aryl‐ether cleavage manipulating SMILES and using a fitness function derived from molecular volcano plots, ii) multi‐objective (i. e., activity/selectivity) optimization of bipyridine N,N‐dioxide Lewis basic organocatalysts for the asymmetric propargylation of benzaldehyde from 3D molecular fragments. We show that evolutionary optimization, enabled by NaviCatGA, is an efficient way of accelerating catalyst discovery through bypassing combinatorial scaling issues and incorporating compelling chemical constraints.
- Location
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Deutsche Nationalbibliothek Frankfurt am Main
- Extent
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Online-Ressource
- Language
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Englisch
- Bibliographic citation
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Genetic Optimization of Homogeneous Catalysts ; day:04 ; month:03 ; year:2022 ; extent:1
Chemistry methods ; (04.03.2022) (gesamt 1)
- Creator
- DOI
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10.1002/cmtd.202100107
- URN
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urn:nbn:de:101:1-2022030414194197333123
- Rights
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Open Access; Der Zugriff auf das Objekt ist unbeschränkt möglich.
- Last update
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15.08.2025, 7:32 AM CEST
Data provider
Deutsche Nationalbibliothek. If you have any questions about the object, please contact the data provider.
Associated
- Laplaza, Rubén
- Gallarati, Simone
- Corminboeuf, Clémence
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