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开发基于自然键轨道描述器的键接受的机器学习模型.

Diego Ulysses Melo1, Leonardo Martins Carneiro1, Mauricio Domingues Coutinho-Neto1

  • 1Centro de Ciências Naturais e Humanas, Universidade Federal do ABC, Santo André, São Paulo 09210-580, Brazil.

The Journal of organic chemistry
|July 7, 2025
PubMed
概括

机器学习模型使用来自自然键轨道 (NBO) 分析的电子描述符准确预测键接受. 这些由NBO衍生的特征提供了一种强大而简单的方法来预测像pKBHX这样的分子性质.

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