NPCDR 2.0:基于天然产品的药物组合药物的活动和结构格局
Quan Gao1,2, Xinyuan Yu3, Kaixuan Liu3
1The Second Affiliated Hospital, Zhejiang University School of Medicine, Hangzhou 310009, China.
Nucleic acids research
|November 9, 2025
概括
基于天然产品的组合药物存储库 (NPCDR) 2.0现在提供了对天然产品药物组合的全面活动和结构数据. 这一更新增强了对治疗性质的理解,并有助于药物发现工作.
科学领域:
- 药理学 药理学是指药理学的学科.
- 药物发现 药物发现 药物发现
- 生物信息学是一种生物信息学.
背景情况:
- 自然产品 (NPs) 对组合疗法具有前景.
- 了解基于NP的药物组合需要详细的活动和结构数据.
- 以天然产品为基础的组合药物存储库 (NPCDR) 之前已经开发出来,以满足这一需求.
研究的目的:
- 为了将NPCDR更新到2.0.0版本.
- 系统地为基于NP的药物组合提供增强的活动概况和结构数据.
- 为了更深入地了解这些组合的治疗特性.
主要方法:
- 收集了584种药物组合的3814个活动数据点.
- 编制了123种天然产品和临床药物的结构数据,包括目标相互作用,结合残留物和能量.
- 整合了各种药理学数据,如ADMET特性,组合比率和目标相互作用模式.
主要成果:
- 现在NPCDR 2.0提供了关于基于NP的药物组合的广泛数据.
- 该存储库包括详细的结构和活动概况.
- 现在可以获得与组合疗法相关的药理学数据.
结论:
- 对于研究基于天然产品的药物组合的研究人员来说,NPCDR 2.0是一个宝贵的资源.
- 更新后的存储库支持对治疗机制和特性进行更深入的研究.
- 这个免费访问的数据库旨在推动药物发现和开发.
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