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Updated: Jan 14, 2026

Curation of Computational Chemical Libraries Demonstrated with Alpha-Amino Acids
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SHARP:通过基于碎片的层次行动空间增强学习来生成可合成的分子,以实现帕雷托优化

Jeonghyeon Kim1, Seongok Ryu2, Woohyeong Lee3

  • 1Department of Chemistry, Seoul National University, Seoul 08826, Republic of Korea.

Journal of chemical information and modeling
|October 24, 2025
PubMed
概括

可合成的层次行动空间 强化学习用于帕雷托优化 (SHARP) 通过优化结合亲和力和可合成性来生成药物分子. 这种人工智能方法克服了现有模型的局限性,为药物发现提供了高效和合理的分子设计.

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