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iScore:一种基于ML的评分功能,用于新药发现.

Sayyed Jalil Mahdizadeh1, Leif A Eriksson1

  • 1Department of Chemistry and Molecular Biology, University of Gothenburg, Göteborg 405 30, Sweden.

Journal of chemical information and modeling
|March 4, 2025
PubMed
概括

这项研究引入了iScore,这是一种新的机器学习 (ML) 评分功能,用于快速准确地预测蛋白质 - 连接体结合亲和力. iScore通过绕过缓慢的构造样本来加速药物发现,从而能够高效地选庞大的分子库.

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