IMN4NPD: 一个集成的分子网络工作流程,用于自然产品复制
Yanghao Sheng1,2, Jue Wang1, Shao Liu1,2
1Department of Pharmacy, Xiangya Hospital, Central South University, Changsha 410008, China.
Analytical chemistry
|February 7, 2024
概括
本研究介绍了天然产品 (NP) 脱复制 (IMN4NPD) 的综合分子网络工作流. IMN4NPD通过关注分子网络中经常被忽视的自我循环或配对节点来增强NP发现.
科学领域:
- 自然产品的发现自然产品的发现
- 计算化学计算化学
- 生物信息学是一种生物信息学.
背景情况:
- 分子网络是自然产品 (NP) 发现的标准工具.
- 当前的方法往往忽略了分子网络中较小的集群,例如自循环或配对节点.
研究的目的:
- 为NP脱复制开发一个改进的工作流程,解决当前方法的局限性.
- 增强分子网络中大型集群和被忽视的较小节点的识别和注释.
主要方法:
- 开发了NP脱复制的综合分子网络工作流程 (IMN4NPD).
- 来自多个计算工具的集成输出,用于复制复制和注释.
- 使用不同的光谱相似性算法 (Spec2Vec,MS2DeepScore) 来构建t-SNE网络.
- 与修改后的同位素相似性进行性能比较.
主要成果:
- IMN4NPD加速了广泛集群的脱复制,并优先考虑自循环或配对节点.
- 整合各种频谱相似度措施改善了NP脱复制能力.
- 证明与Plumula nelumbinis*的乙醇提取物具有实用性,有助于脱复制和新化合物发现.
结论:
- 通过包括所有节点类型,IMN4NPD为NP脱复制提供了更全面的方法.
- 多个计算解决方案和多种相似算法的集成显著增强了NP发现.
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