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TCMSID:一个用于从中药中发现药物的简化综合数据库。

TCMSID: a simplified integrated database for drug discovery from traditional chinese medicine.

作者信息

Zhang Liu-Xia, Dong Jie, Wei Hui, Shi Shao-Hua, Lu Ai-Ping, Deng Gui-Ming, Cao Dong-Sheng

机构信息

The First Hospital of Hunan University of Chinese Medicine, Changsha, 410007, Hunan, People's Republic of China.

Xiangya School of Pharmaceutical Sciences, Central South University, Changsha, 410013, Hunan, People's Republic of China.

出版信息

J Cheminform. 2022 Dec 31;14(1):89. doi: 10.1186/s13321-022-00670-z.

Abstract

Traditional Chinese Medicine (TCM) has been widely used in the treatment of various diseases for millennia. In the modernization process of TCM, TCM ingredient databases are playing more and more important roles. However, most of the existing TCM ingredient databases do not provide simplification function for extracting key ingredients in each herb or formula, which hinders the research on the mechanism of actions of the ingredients in TCM databases. The lack of quality control and standardization of the data in most of these existing databases is also a prominent disadvantage. Therefore, we developed a Traditional Chinese Medicine Simplified Integrated Database (TCMSID) with high storage, high quality and standardization. The database includes 499 herbs registered in the Chinese pharmacopeia with 20,015 ingredients, 3270 targets as well as corresponding detailed information. TCMSID is not only a database of herbal ingredients, but also a TCM simplification platform. Key ingredients from TCM herbs are available to be screened out and regarded as representatives to explore the mechanism of TCM herbs by implementing multi-tool target prediction and multilevel network construction. TCMSID provides abundant data sources and analysis platforms for TCM simplification and drug discovery, which is expected to promote modernization and internationalization of TCM and enhance its international status in the future. TCMSID is freely available at https://tcm.scbdd.com .

摘要

几千年来,中医药一直广泛应用于各种疾病的治疗。在中医药现代化进程中,中药成分数据库发挥着越来越重要的作用。然而,现有的大多数中药成分数据库都没有提供提取每种草药或方剂中关键成分的简化功能,这阻碍了对中药数据库中成分作用机制的研究。这些现有数据库中大多数数据缺乏质量控制和标准化也是一个突出的缺点。因此,我们开发了一个具有高存储、高质量和标准化的中药简化集成数据库(TCMSID)。该数据库包括《中国药典》中收录的499种草药,含有20015种成分、3270个靶点以及相应的详细信息。TCMSID不仅是一个草药成分数据库,也是一个中药简化平台。通过实施多工具靶点预测和多层次网络构建,可以筛选出中药草药中的关键成分并将其作为代表来探索中药草药的作用机制。TCMSID为中药简化和药物发现提供了丰富的数据源和分析平台,有望在未来推动中医药的现代化和国际化,并提升其国际地位。可通过https://tcm.scbdd.com免费访问TCMSID。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/26d7/9805110/1a5514ecc5c1/13321_2022_670_Fig1_HTML.jpg

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