Issue 31, 2022
From the journal:

Organic & Biomolecular Chemistry

Molecular field analysis for data-driven molecular design in asymmetric catalysis

Shigeru Yamaguchi ORCID logo a  

a RIKEN Center for Sustainable Resource Science, 2-1 Hirosawa, Wako, Saitama 351-0198, Japan
E-mail: shigeru.yamaguchi.hw@a.riken.jp

Abstract

This review highlights the recent advances (2019–present) in the use of MFA (molecular field analysis) for data-driven catalyst design, enabling to improve selectivities/reaction outcomes in asymmetric catalysis. Successful examples of MFA-based molecular design and how to design molecules by MFA are described, including how to generate and evaluate MFA-based regression models, and future challenges in MFA-based molecular design in molecular catalysis.

Graphical abstract: Molecular field analysis for data-driven molecular design in asymmetric catalysis

  • This article is part of the themed collection: New Talent
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Article information

DOI
https://doi.org/10.1039/D2OB00228K
Article type
Review Article
Submitted
02 Feb 2022
Accepted
16 Jun 2022
First published
06 Jul 2022
This article is Open Access
Creative Commons BY license

Org. Biomol. Chem., 2022,20, 6057-6071

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Molecular field analysis for data-driven molecular design in asymmetric catalysis

S. Yamaguchi, Org. Biomol. Chem., 2022, 20, 6057 DOI: 10.1039/D2OB00228K

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