ArticleJournal of chemical information and modeling2026
Rega: A Platform for the Prediction of the Regioselectivity of C-H Functionalization Reactions.
Article in Journal of chemical information and modeling, 2026. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Not yet cited in PubMed.
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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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