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Reaction-based machine learning representations for predicting the enantioselectivity of organocatalysts

Hundreds of catalytic methods are developed each year to meet the demand for high-purity chiral compounds. The computational design of enantioselective organocatalysts remains a significant challenge, as catalysts are typically discovered through experimental screening. Recent advances in combining...

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Pubblicato in:Chem Sci
Autori principali: Gallarati, Simone, Fabregat, Raimon, Laplaza, Rubén, Bhattacharjee, Sinjini, Wodrich, Matthew D., Corminboeuf, Clemence
Natura: Artigo
Lingua:Inglês
Pubblicazione: The Royal Society of Chemistry 2021
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Accesso online:https://ncbi.nlm.nih.gov/pmc/articles/PMC8153079/
https://ncbi.nlm.nih.gov/pubmed/34123316
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1039/d1sc00482d
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