用于估计代谢物挥发性的自动化方法
Laura K Meredith1,2, S Marshall Ledford3, Kristina Riemer4
1School of Natural Resources and the Environment, University of Arizona, Tucson, AZ, United States.
Frontiers in microbiology
|January 1, 2024
概括
一个新的管道,volcalc,估计了代谢物挥发性,揭示了对生物作用和挥发性的洞察力. 这个工具有助于理解整个生命周期的挥发性化合物.
科学领域:
- 代谢学 代谢学 代谢学
- 化学信息学 化学信息学
- 系统生物学 系统生物学
背景情况:
- 代谢物挥发性影响生物功能和检测方法.
- 对于许多代谢物的挥发性数据很少,这阻碍了研究.
- 了解挥发性是探索代谢物作为基本生物特征的关键.
研究的目的:
- 开发一种自动化方法来估计代谢物挥发率.
- 为了创建一个开放的管道,volcalc,用于预测气相分离.
- 分析生物系统中挥发性代谢物的分布和重要性.
主要方法:
- 适应SIMPOL.1方法来估计分子功能组的蒸汽压力.
- 实现了使用化学信息工具进行自动估计的Volcalc管道.
- 利用基因和基因组的京都百科全书 (KEGG) 数据库来获取代谢物数据.
主要成果:
- 与精选数据相比,在预测波动类别方面获得了93%的准确性.
- 估计3.4% (土壤) 到26.6% (清洁大气) 的KEGG化合物是高度挥发性的.
- 确定了所有生命领域的30%共享挥发物的核心集合,其中细菌具有最具王国特异性的挥发物.
结论:
- 沃尔卡克为研究挥发体和挥发性代谢产物作用提供了基础.
- 该管道有助于在生物系统中产生和测试假设.
- 沃尔卡克是一个可访问的工具,可以将波动性分析与其他生物信息学管道相结合.
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