Issue 31, 2022

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

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

Article information

Article type
Review Article
Submitted
02 2 2022
Accepted
16 6 2022
First published
06 7 2022
This article is Open Access
Creative Commons BY license

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

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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