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Updated: Jan 15, 2026

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FragOPT:一种ML驱动的计算工作流程,用于合理碎片的优化,以达到化合物.

Xiaoyan Wu1, Luming Meng1, Jianqiang Zheng1

  • 1Key Laboratory for Bio-Based Materials and Energy of Ministry of Education, College of Materials and Energy, South China Agricultural University, Guangzhou 510630, China.

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

通过使用机器学习和可解释性方法识别关键分子碎片,FragOPT优化了药物发现. 这种方法产生了具有更好的结合亲和力和针对向治疗的合成能力的新型分子.

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