2024-03-28T13:47:59Z
https://archive.materialscloud.org/xml
oai:materialscloud.org:1223
2022-08-22T16:45:50Z
DOI
Laplaza, Ruben
Gallarati, Simone
Corminboeuf, Clemence
2022-01-21
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 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) multiobjective (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 that bypasses combinatorial scaling issues and incorporates compelling chemical constraints.
https://archive.materialscloud.org/record/2022.9
doi:10.24435/materialscloud:fz-sw
mcid:2022.9
oai:materialscloud.org:1223
en
Materials Cloud
info:eu-repo/semantics/openAccess
Creative Commons Attribution 4.0 International https://creativecommons.org/licenses/by/4.0/legalcode
homogeneous catalysis
volcano plot
catalysis
optimization
organocatalysis
Genetic optimization of homogeneous catalysts
Dataset