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Updated: Jul 2, 2025

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来自不同来源的IC50或K值的组合是造成大量噪音的来源

Gregory A Landrum1, Sereina Riniker1

  • 1Department of Chemistry and Applied Biosciences, ETH Zurich, Vladimir-Prelog-Weg 2, 8093 Zurich, Switzerland.

Journal of chemical information and modeling
|February 23, 2024
PubMed
概括

结合来自不同测试的生物活性数据,如IC50和Ki,引入了显著的噪音,损害了机器学习模型的验证. 仔细的数据策划,特别是使用最大策划策略,对于可靠的生物活性预测至关重要.

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