HTE- and AI-assisted development of DHP-catalyzed decarboxylative selenation,Chemical Communications

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HTE- and AI-assisted development of DHP-catalyzed decarboxylative selenation
Chemical Communications ( IF 4.3 ) Pub Date : 2023-02-09 , DOI: 10.1039/d2cc06217h
Zhunzhun Yu ₁ , Yaxian Kong ₁ , Baiqing Li ₁ , Shimin Su ₁ , Jianhang Rao ₁ , Yadong Gao ₁ , Tianyong Tu ₁ , Hongming Chen ₁ , Kuangbiao Liao ₁

Affiliation

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.

中文翻译：

HTE 和 AI 辅助开发 DHP 催化的脱羧硒化

1,4-二氢吡啶 (DHP) 衍生物在生物学中起着关键作用，但很少用作合成催化剂。在这里，我们在高通量实验 (HTE) 和人工智能 (AI) 的帮助下开发了一种 DHP 衍生物催化的脱羧硒化反应，该反应显示出广泛的底物范围。基于 AI 的模型可以识别关键结构特征并准确预测未见反应（R ² = 0.89，RMSE = 9.0%，MAE = 6.3%）。我们的工作不仅开发了 DHP 衍生物的催化应用，而且还展示了 HTE 和 AI 结合推进化学合成的力量。

更新日期：2023-02-09

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