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月 2022
Accepted
16 6月 2022
First published
06 7月 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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