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Updated: May 28, 2025

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5个成员异环的C-H氨基基化:描述器,数据集大小和数据质量对机器学习模型的预测能力的影响以及基质空间超出1,3-Azoles的扩展

Stephanie Felten1, Cyndi Qixin He2, Marion H Emmert1

  • 1Process Research and Development, MRL, Merck & Co., Inc., 126 E Lincoln Ave, Rahway, New Jersey 07065, United States.

The Journal of organic chemistry
|February 11, 2025
PubMed
概括

我们开发了一种机器学习 (ML) 模型,以预测C-H氨基基化反应活性在各种5个成员的异环环中. 这种方法加速了用于药物开发的新化学反应的发现.

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