Robert Fraczkiewicz1, Marvin Waldman1

  • 1Life Sciences, Simulations Plus, Inc., 42505 10th Street West, Lancaster, CA, 93534, USA.

Molecular informatics
|March 20, 2025
PubMed
概括

这项研究引入了预测模型,用于计算芳香环中可质子化碳的水性电离常数 (pKa),这是药物化学中的关键因素. 这些模型识别基本碳及其pKa值,增强化学预测.

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Basicity of Aliphatic Amines01:21

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Basicity of Heterocyclic Aromatic Amines01:25

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