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Updated: Jun 12, 2025

Curation of Computational Chemical Libraries Demonstrated with Alpha-Amino Acids
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莫特拉:多目标 de novo 分子生成使用蒙特卡洛树搜索

Takamasa Suzuki1, Dian Ma1, Nobuaki Yasuo2

  • 1Department of Computer Science, Tokyo Institute of Technology, Yokohama, Kanagawa 226-8501Japan.

Journal of chemical information and modeling
|September 25, 2024
PubMed
概括

这项研究介绍了Mothra,这是一种用于药物发现的深度学习模型,可以同时优化多个化合物标准. 它克服了以前方法的局限性,使高质量的候选药物能够有效地产生.

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