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Updated: Jan 9, 2026

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快速探索分子图的组装化学空间

Ian Seet1, Keith Y Patarroyo1, Gage Siebert2

  • 1School of Chemistry, University of Glasgow, Glasgow G12 8QQ, U.K.

Journal of chemical information and modeling
|December 7, 2025
PubMed
概括

我们开发了一种快速,准确的算法来计算分子组合指数 (MA),这是衡量分子复杂性的指标. 这种新方法使得大规模的化学空间探索和分析能够用于药物发现和生物标记检测.

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