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Updated: Jun 3, 2025

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通过多重目标增强学习框架生成合理的类似药物的分子结构.

Xiangying Zhang1, Haotian Gao1, Yifei Qi1

  • 1Department of Medicinal Chemistry, School of Pharmacy, Fudan University, 826 Zhangheng Road, Shanghai 201203, China.

Molecules (Basel, Switzerland)
|January 11, 2025
PubMed
概括

基于图形的新型生成模型METEOR通过探索广的化学空间,推动了新药设计的发展. 这种强化学习框架优化了分子的结合亲和力,药物相似性和合成性,有助于早期药物发现.

关键词:
GCPN 是一个全民共产主义国家.德诺沃药物设计分子生成模型的分子生成模型.多目标优化多目标优化

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