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Updated: Apr 25, 2026

Development of Heterogeneous Enantioselective Catalysts using Chiral Metal-Organic Frameworks MOFs
Published on: January 17, 2020
Rega: A Platform for the Prediction of the Regioselectivity of C-H Functionalization Reactions
Peter J Walton1,2, Habit Tatin1, Andrew Baxter3
1School of Chemistry, University of Nottingham, University Park, Nottingham NG7 2RD, United Kingdom.
Abstract:
Sulfinate-mediated radical C-H functionalization reactions are widely used for the modification and diversification of scaffolds in drug discovery. There may be multiple sites of reaction, each with a unique steric and electronic environment. Here we present Rega, an automated transition state searching program for the prediction of regioselectivity from inexpensive HF/6-31G* activation energies, enabling the generation of a synthetic dataset of 490 compounds comprising 2744 sites with labeled reactivity for use in machine learning.
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