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通过支持矢量机模型快速评估几乎可以合成的化学结构

Yuto Iwasaki1, Tomoyuki Miyao1,2

  • 1Graduate School of Science and Technology, Nara Institute of Science and Technology, Nara, Japan.

Molecular informatics
|July 21, 2025
PubMed
概括

这项研究引入了一种新的支持向量机 (SVM) 和支持向量回归 (SVR) 方法,通过评估它们的反应物来快速选几乎可以合成的分子. 这种方法使得无需采样,能够对数十亿种化合物进行高效的大规模虚拟选.

关键词:
化学结构生成 化学结构生成组合合成是一种组合合成.量化结构与活动关系.支持矢量机器的支持矢量机器.虚拟合成虚拟合成

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