分子网关:来自Actinomycetes的15万个注释分子的同质,可搜索的数据库
Matteo Simone1, Marianna Iorio1, Paolo Monciardini1
1NAICONS SRL, 20139 Milan, Italy.
Journal of natural products
|October 25, 2024
概括
我们开发了一个自动化管道和网络工具来分析从微生物提取物中发现的天然产品. 该系统识别了新型代谢物,并提高了从actinomycetes获得化学多样性数据的访问.
科学领域:
- 自然产品的发现自然产品的发现
- 化学信息学 化学信息学
- 微生物代谢学
背景情况:
- 自然产品对于药物发现至关重要,但在复杂的混合物中难以识别.
- 目前用于分析大规模代谢数据的现有方法通常是分散的,难以整合的.
研究的目的:
- 创建一个自动化管道来比较,协调和排名LC-HRMS数据的注释.
- 开发分子网关 (Molecules Gateway),这是一个基于网络的平台,可以交互访问天然产品数据.
- 为了促进已知,新型和未报告的微生物代谢物的识别.
主要方法:
- 开发一个自动化计算管道来处理LC-HRMS数据.
- 该管道应用于7400种actinomycete提取物,分析超过5000万个MS特征.
- 创建基于Web的分子网关,用于数据可视化和访问.
主要成果:
- 从分析的actinomycete菌株中识别了15万个分子.
- 分子网关提供了对实验,计算和元数据的集成访问.
- 快速识别已知,罕见和新型微生物代谢物的能力.
结论:
- 自动化管道和分子网关简化了从微生物来源自然产品的识别.
- 这种方法揭示了actinomycetes内部巨大的未开发的化学多样性.
- 该平台是现有的天然产品存储库的宝贵补充.
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