一个资源,以实证地建立药物暴露记录直接从非目标代谢学数据的数据
Haoqi Nina Zhao1,2, Kine Eide Kvitne2,3, Corinna Brungs4,5
1Collaborative Mass Spectrometry Innovation Center, University of California San Diego, La Jolla, CA, USA.
Nature communications
|December 9, 2025
概括
全球天然产品社会分子网络 (GNPS) 药物库使用质谱法进行药物查. 该资源有助于了解药物暴露和代谢,特别是当记录不可靠时.
科学领域:
- 生物化学 生物化学
- 药理学 药理学是指药理学的学科.
- 计算生物学 计算生物学
背景情况:
- 从临床记录中提取药物暴露是具有挑战性的.
- 非定位代谢学为药物查提供了一种补充方法.
- 现有的资源缺乏全面的药物信息整合.
研究的目的:
- 介绍全球天然产品社会分子网络 (GNPS) 药物库.
- 使实证药物查使用双重质谱 (MS/MS) 和非目标代谢学.
- 促进在各种研究环境中对药物暴露和代谢的分析.
主要方法:
- 开发了一个资源,整合了MS/MS药物,代谢物和同类药物的光谱.
- 包含了暴露源,药理类,指示和作用机制的标准化词汇.
- 利用非向的代谢学数据用于直接药物暴露和代谢分析.
主要成果:
- 在基于药物暴露的人类免疫缺陷病毒 (HIV) 队列分层中证明了应用.
- 通过自我报告的数据遗漏了微生物群衍生N-脂的与药物相关的改变.
- 在多个本体学层面上展示了灵活的发现总结.
结论:
- GNPS药物库是一个可扩展的资源,用于跨不同学科的实证药物查.
- 它提供了有关药物暴露对生态和健康的影响的见解.
- 支持在传统记录有限或不可靠的情况下对药物暴露进行数据驱动的探索.
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