Machine learning and molecular descriptors enable rational solvent selection in asymmetric catalysis

Rational solvent selection remains a significant challenge in process development. Here we describe a hybrid mechanistic-machine learning approach, geared towards automated process development workflow. A library of 459 solvents was used, for which 12 conventional molecular descriptors, two reaction...

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Detalles Bibliográficos
Autores principales: Amar, Yehia, Schweidtmann, Artur M., Deutsch, Paul, Cao, Liwei, Lapkin, Alexei
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Royal Society of Chemistry 2019
Materias:
Chemistry
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6625492/
https://www.ncbi.nlm.nih.gov/pubmed/31367324
http://dx.doi.org/10.1039/c9sc01844a

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6625492/
https://www.ncbi.nlm.nih.gov/pubmed/31367324
http://dx.doi.org/10.1039/c9sc01844a

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