RAIChU:自动化自然产品生物合成的可视化
Barbara R Terlouw1, Friederike Biermann1,2,3, Sophie P J M Vromans1
1Bioinformatics Group, Wageningen University, Droevendaalsesteeg 1, 6708 PB, Wageningen, The Netherlands.
Journal of cheminformatics
|September 3, 2024
概括
RAIChU软件自动化自然产品生物合成途径的可视化,包括非核糖体合成酶 (NRPS) 和多基合成酶 (PKS) 系统. 该工具有助于从基因组数据中预测和分析复杂的天然产品生物合成.
科学领域:
- 生物化学和生物信息学
- 自然产品的发现自然产品的发现
- 计算生物学 计算生物学
背景情况:
- 自然产品具有生态功能,在制药和农业中至关重要.
- 非核糖体合成酶 (NRPS) 和多基合成酶 (PKS) 系统的生物合成途径通常可以从DNA序列中预测.
- 现有的方法缺乏这些复杂的生物合成途径的自动可视化工具.
研究的目的:
- 开发一种自动化软件工具,用于高质量的自然产品生物合成途径的可视化.
- 为了能够预测和描绘各种自然产品类别的生物合成转化.
主要方法:
- 开发了RAIChU (通过说明化学单位进行反应分析) 软件.
- 对NRPS,PKS和混合系统进行杆化的通用生物合成规则.
- 集成功能可用于可视化复杂反应 (烯,RiPP,类) 和定制反应.
- 启用了与反SMASH结果的集成,并重新构建了路径.
主要成果:
- RAIChU产生准确的 (100%正确性) 和可读的 (97.66%可读性) 生物合成途径的可视化.
- 该软件可视化了PKS,NRPS,混合系统,烯,RiPP和类的转换.
- 在5000个随机PKS/NRPS系统和MIBiG数据库中得到验证.
结论:
- RAIChU是第一个自动化高质量可视化自然产品生物合成的软件.
- 增强自然产品研究的预测和分析能力.
- 简化对大型基因组数据集的分析,减少错误,加快模型生成.
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