Machine Learning Algorithm Guides Catalyst Choices for Magnesium-Catalyzed Asymmetric Reactions.

Autor: Baczewska P; Institute of Organic Chemistry, Polish Academy of Sciences, Kasprzaka 44/52, 02-224, Warsaw, Poland., Kulczykowski M; Institute of Organic Chemistry, Polish Academy of Sciences, Kasprzaka 44/52, 02-224, Warsaw, Poland., Zambroń B; Institute of Organic Chemistry, Polish Academy of Sciences, Kasprzaka 44/52, 02-224, Warsaw, Poland., Jaszczewska-Adamczak J; Institute of Organic Chemistry, Polish Academy of Sciences, Kasprzaka 44/52, 02-224, Warsaw, Poland., Pakulski Z; Institute of Organic Chemistry, Polish Academy of Sciences, Kasprzaka 44/52, 02-224, Warsaw, Poland., Roszak R; Institute of Organic Chemistry, Polish Academy of Sciences, Kasprzaka 44/52, 02-224, Warsaw, Poland., Grzybowski BA; Institute of Organic Chemistry, Polish Academy of Sciences, Kasprzaka 44/52, 02-224, Warsaw, Poland.; Center for Algorithmic and Robotized Synthesis (CARS) of Korea's Institute for Basic Science (IBS) and Department of Chemistry, Ulsan National Institute of Science and Technology 50, UNIST-gil, Eonyang-eup, Ulju-gun, Ulsan, 44919, South Korea., Mlynarski J; Institute of Organic Chemistry, Polish Academy of Sciences, Kasprzaka 44/52, 02-224, Warsaw, Poland.
Jazyk: angličtina
Zdroj: Angewandte Chemie (International ed. in English) [Angew Chem Int Ed Engl] 2024 Sep 09; Vol. 63 (37), pp. e202318487. Date of Electronic Publication: 2024 Aug 12.
DOI: 10.1002/anie.202318487
Abstrakt: Organic-chemical literature encompasses large numbers of catalysts and reactions they can effect. Many of these examples are published merely to document the catalysts' scope but do not necessarily guarantee that a given catalyst is "optimal"-in terms of yield or enantiomeric excess-for a particular reaction. This paper describes a Machine Learning model that aims to improve such catalyst-reaction assignments based on the carefully curated literature data. As we show here for the case of asymmetric magnesium catalysis, this model achieves relatively high accuracy and offers out of-the-box predictions successfully validated by experiment, e.g., in synthetically demanding asymmetric reductions or Michael additions.
(© 2024 The Authors. Angewandte Chemie International Edition published by Wiley-VCH GmbH.)
Databáze: MEDLINE
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