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Updated: Jun 24, 2025

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拓回归作为一种可解释和有效的工具,用于定量结构-活动关系建模

Ruibo Zhang1, Daniel Nolte1, Cesar Sanchez-Villalobos1

  • 1Department of Electrical and Computer Engineering, Texas Tech University, Lubbock, TX, 79409, USA.

Nature communications
|June 13, 2024
PubMed
概括

拓回归 (TR) 为药物发现提供了复杂的定量结构-活性关系 (QSAR) 模型的可解释替代方案. 这种基于相似性的方法可以实现可比或优越的预测性能,同时增强分子设计洞察力.

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