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Updated: Feb 4, 2026

In Silico Modeling Method for Computational Aquatic Toxicology of Endocrine Disruptors: A Software-Based Approach Using QSAR Toolbox
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Published on: August 28, 2019

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走向更可靠的QSAR:关于数据集分区的系统讨论

Shangyu Li1, Peizhe Sun1

  • 1School of Environmental Science and Engineering, Tianjin University, Tianjin 300072, China.

Journal of chemical information and modeling
|February 2, 2026
PubMed
概括

数据分割方法和随机种子显著影响QSAR模型的概括性. 仔细选择测试集对于可靠的模型评估至关重要,避免膨胀的性能指标.

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