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Updated: Jul 25, 2025

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弥合差异移动,Log S和Log P之间的差距,使用机器学习和SHAP分析

Cailum M K Stienstra1, Christian Ieritano1, Alexander Haack1

  • 1Department of Chemistry, University of Waterloo, Waterloo, Ontario N2L 3G1, Canada.

Analytical chemistry
|June 29, 2023
PubMed
概括

用差分移动谱法 (DMS) 数据训练的机器学习模型准确地预测药物特性,如水溶性 (log S) 和疏水性 (log P). 这种方法为用于候选药物查的纯结构模型提供了有价值的替代方案.

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