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Updated: Jun 15, 2025

Curation of Computational Chemical Libraries Demonstrated with Alpha-Amino Acids
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增强蒙特卡洛树寻找回复合成的方法

Ton M Blackshaw1,2, Joseph C Davies1, Kristian T Spoerer2

  • 1School of Chemistry, University of Nottingham, University Park, Nottingham NG7 2RD, U.K.

Journal of chemical information and modeling
|June 13, 2025
PubMed
概括

蒙特卡罗树搜索 (MCTS) 的两个新增增强,eUCT和dUCT,显著减少了计算机辅助合成的计算时间. 这些人工智能工具也增加了对复杂分子发现的化学路径的数量.

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