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Updated: Jun 2, 2025

A New Straightforward Method for Lipophilicity logP Measurement using 19F NMR Spectroscopy
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A New Straightforward Method for Lipophilicity logP Measurement using 19F NMR Spectroscopy

Published on: January 30, 2019

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用机器学习填补和评估和含衍生物的差距

Oleksandr Gurbych1,2, Petro Pavliuk1,2, Dmytro Krasnienkov1

  • 1Blackthorn AI Ltd., London, UK.

Journal of computational chemistry
|January 13, 2025
PubMed
概括

这项研究开发了准确的机器学习模型,以预测化化合物的脂友性 (logP) 和酸性/基本性 (pKa). 这些模型通过改善对具有挑战性的化学结构的预测来帮助药物发现.

关键词:
酸性 酸性 是指酸性的程度.基本性就是基本性.在这种情况下,的化物.图形神经网络的神经网络脂友性 脂友性 脂友性机器学习是机器学习.分子设计分子设计.

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