Liu Yishu, Li Xue, Chen Chao, Ding Nan, Zheng Peiyong, Chen Xiaoyun, Ma Shiyu, Yang Ming
LongHua Hospital Shanghai University of Traditional Chinese Medicine, Shanghai, 200032, China.
Ruijin Hospital Affiliated to Shanghai Jiaotong University School of Medicine, Shanghai, 200025, China.
Chin Med. 2024 Mar 22;19(1):50. doi: 10.1186/s13020-024-00924-y.
The application of network formulaology and network pharmacology has significantly advanced the scientific understanding of traditional Chinese medicine (TCM) treatment mechanisms in disease. The field of herbal biology is experiencing a surge in data generation. However, researchers are encountering challenges due to the fragmented nature of the data and the reliance on programming tools for data analysis. We have developed TCMNPAS, a comprehensive analysis platform that integrates network formularology and network pharmacology. This platform is designed to investigate in-depth the compatibility characteristics of TCM formulas and their potential molecular mechanisms. TCMNPAS incorporates multiple resources and offers a range of functions designed for automated analysis implementation, including prescription mining, molecular docking, network pharmacology analysis, and visualization. These functions enable researchers to analyze and obtain core herbs and core formulas from herbal prescription data through prescription mining. Additionally, TCMNPAS facilitates virtual screening of active compounds in TCM and its formulas through batch molecular docking, allowing for the rapid construction and analysis of networks associated with "herb-compound-target-pathway" and disease targets. Built upon the integrated analysis concept of network formulaology and network pharmacology, TCMNPAS enables quick point-and-click completion of network-based association analysis, spanning from core formula mining from clinical data to the exploration of therapeutic targets for disease treatment. TCMNPAS serves as a powerful platform for uncovering the combinatorial rules and mechanism of TCM formulas holistically. We distribute TCMNPAS within an open-source R package at GitHub ( https://github.com/yangpluszhu/tcmnpas ), and the project is freely available at http://54.223.75.62:3838/ .
网络方剂学和网络药理学的应用显著推动了对中医治疗疾病机制的科学理解。草药生物学领域正在经历数据生成的激增。然而，由于数据的碎片化性质以及对数据分析编程工具的依赖，研究人员面临着挑战。我们开发了TCMNPAS，这是一个整合网络方剂学和网络药理学的综合分析平台。该平台旨在深入研究中药方剂的配伍特性及其潜在分子机制。TCMNPAS整合了多种资源，并提供了一系列为自动化分析实现而设计的功能，包括方剂挖掘、分子对接、网络药理学分析和可视化。这些功能使研究人员能够通过方剂挖掘从草药处方数据中分析并获取核心草药和核心方剂。此外，TCMNPAS通过批量分子对接促进了中药及其方剂中活性化合物的虚拟筛选，允许快速构建和分析与“草药-化合物-靶点-通路”和疾病靶点相关的网络。基于网络方剂学和网络药理学的综合分析概念构建，TCMNPAS能够通过点击快速完成基于网络的关联分析，从临床数据中挖掘核心方剂到探索疾病治疗的靶点。TCMNPAS是一个全面揭示中药方剂组合规则和机制的强大平台。我们在GitHub上的一个开源R包（https://github.com/yangpluszhu/tcmnpas）中发布了TCMNPAS，该项目可在http://54.223.75.62:3838/免费获取。
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