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在寻找美丽的分子:药物设计的生成模型的视角

Remco L van den Broek1, Shivam Patel2, Gerard J P van Westen1

  • 1Division of Medicinal Chemistry, Leiden Academic Centre for Drug Research, Leiden University, Einsteinweg 55, Leiden 2333CC, the Netherlands.

Journal of chemical information and modeling
|September 2, 2025
PubMed
概括

生成型人工智能可以通过设计"美丽"的分子来加速药物发现,优先考虑合成性,安全性和有效性. 整合人类专业知识,特别是通过强化学习与人类反,对于引导人工智能开发具有治疗价值的候选药物至关重要.

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