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Updated: Aug 9, 2025

A Microwave-Assisted Direct Heteroarylation of Ketones Using Transition Metal Catalysis
Published on: February 16, 2020
HTE- and AI-assisted development of DHP-catalyzed decarboxylative selenation
Zhunzhun Yu1, Yaxian Kong1, Baiqing Li1
1Guangzhou Laboratory, Guangzhou, 510005, Guangdong Province, China. liao_kuangbiao@gzlab.ac.cn.
Abstract:
1,4-Dihydropyridine (DHP) derivatives play key roles in biology, but are rarely used as catalysts in synthesis. Here, we developed a DHP derivative-catalyzed decarboxylative selenation reaction that showed a broad substrate scope, with the assistance of high-throughput experimentation (HTE) and artificial intelligence (AI). The AI-based model could identify the key structural features and give accurate prediction of unseen reactions (R2 = 0.89, RMSE = 9.0%, and MAE = 6.3%). Our work not only developed the catalytic applications of DHP derivatives, but also demonstrated the power of the combination of HTE and AI to advance chemical synthesis.
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