Macrocycle-DB: a comprehensive database for macrocycle-based drug discovery

Minchuan Jiang

doi:10.1093/nar/gkaf1107

2025-11-01

PRE

DOI：10.1093/nar/gkaf1107

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大环化合物因其独特的结构和理化特性在药物设计中获得了广泛关注。尽管现有实验数据丰富，但仍需要一个集中资源以支持基于大环化合物的药物发现。在此，我们介绍Macrocycle-DB，这是目前最全面的大环化合物在线数据库，收录了45 525个化合物，其中包括76个获批药物和105个临床候选药物，这些药物靶向2533种蛋白质。该数据库提供每个大环化合物的完整结构信息、实验生物活性数据和理化性质，以及共晶结构以可视化蛋白-配体相互作用。此外，Macrocycle-DB还提供专门描述符、合成大环化合物的骨架和连接基团详情，以及高质量可下载数据集，以促进计算药物设计。Macrocycle-DB可免费访问，网址为https://macro-db.dpbio.tech/和https://macro-db.cn/。

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Nucleic Acids Research

IF:

13.1

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3.6W

被引数:

29.0W

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Jinan University

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2.4K

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Howard Hughes Medical Institute

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New York University

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4.4W

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