宏循环-DB:基于宏循环的药物发现的综合数据库
Minchuan Jiang1, Tianyue Liu2, Muzammal Hussain3,4
1State Key Laboratory of Bioactive Molecules and Druggability Assessment, Guangdong Basic Research Center of Excellence for Natural Bioactive Molecules and Discovery of Innovative Drugs, International Cooperative Laboratory of Traditional Chinese Medicine Modernization and Innovative Drug Discovery of Chinese Ministry of Education, Guangzhou City Key Laboratory of Precision Chemical Drug Development, School of Pharmacy, Jinan University, Guangzhou 510632, China.
Nucleic acids research
|November 3, 2025
概括
宏循环-DB是一个新的在线数据库,包含超过45,000个宏循环化合物用于药物发现. 该资源集中了结构,生物活性和物理化学数据,以帮助研究人员开发基于宏观循环的新型治疗方法.
科学领域:
- 药用化学 医学化学
- 计算机化药物设计技术
- 化学生物学 化学生物学
背景情况:
- 由于其独特的特性,宏观循环在药物设计中越来越重要.
- 现有的关于宏循环的实验数据庞大但碎片化,阻碍了有效的药物发现.
- 需要一个集中,全面的资源来支持基于宏观循环的药物开发.
研究的目的:
- 介绍Macrocycle-DB,这是对宏环化合物最广泛的在线数据库.
- 提供一个集中的平台,以访问药物发现所必需的宏循环数据.
- 通过提供专门的描述符和可下载数据集来促进计算药物设计.
主要方法:
- 对宏环化合物的大量数据集的编制 (45,925).
- 包括结构信息,实验生物活性和物理化学性质.
- 合晶结构,专业描述符和支架/链接器细节的整合.
主要成果:
- 宏循环DB包含45,925种化合物,包括76种已批准的药物和105种临床候选药物.
- 该数据库涵盖了针对2533种蛋白质的宏循环,为每个化合物提供了丰富的数据.
- 包括用于可视化蛋白质-连接体相互作用和可下载数据集的共同晶体结构.
结论:
- 宏循环-DB 作为一个主要的,集中资源,以宏循环为基础的药物发现.
- 该数据库通过提供全面的数据和用于计算设计的工具,显著帮助研究人员.
- 宏观循环DB是免费访问的,促进科学界更广泛地使用它.
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