ETCM v2.0:An update with comprehensive resource and rich annotations for traditional Chinese medicine  

作　　者：Yanqiong Zhang Xin Li Yulong Shi Tong Chen Zhijian Xu Ping Wang Meng Yu Wenjia Chen Bing Li Zhiwei Jing Hong Jiang Lu Fu Wenjing Gao Yanhua Jiang Xia Du Zipeng Gong Weiliang Zhu Hongjun Yang Haiyu Xu 

机构地区：[1]Institute of Chinese Materia Medica,China Academy of Chinese Medical Sciences,Beijing 100700,China [2]State Key Laboratory of Drug Research,Drug Discovery and Design Center,Shanghai Institute of Materia Medica,Chinese Academy of Sciences,Shanghai 201203,China [3]National Resource Center for Chinese Materia Medica,Chinese Academy of Chinese Medical Sciences,Beijing 100700,China [4]Institute of Basic Research in Clinical Medicine,China Academy of Chinese Medical Sciences,Beijing 100700,China [5]Shaanxi Academy of Traditional Chinese Medicine,Xi'an 710003,China [6]State Key Laboratory of Functions and Applications of Medicinal Plants,Guizhou Provincial Key Laboratory of Pharmaceutics,Guizhou Medical University,Guiyang 550004,China [7]China Academy of Chinese Medical Sciences,Beijing 100700,China

出　　处：《Acta Pharmaceutica Sinica B》2023年第6期2559-2571,共13页药学学报（英文版）

基　　金：supported by Key project at the National Natural Science Foundation of China(Grant Nos.81830111 and 82030122,China);the Innovation Project of China Academy of Chinese Medical Sciences(Grant No.CI2021A04907,China)。

摘　　要：Existing traditional Chinese medicine(TCM)-related databases are still insufficient in data standardization,integrity and precision,and need to be updated urgently.Herein,an Encyclopedia of Traditional Chinese Medicine version 2.0(ETCM v2.0,http://www.tcmip.cn/ETCM2/front/#/)was constructed as the latest curated database hosting 48,442 TCM formulas recorded by ancient Chinese medical books,9872 Chinese patent drugs,2079 Chinese medicinal materials and 38,298 ingredients.To facilitate the mechanistic research and new drug discovery,we improved the target identification method based on a two-dimensional ligand similarity search module,which provides the confirmed and/or potential targets of each ingredient,as well as their binding activities.Importantly,five TCM formulas/Chinese patent drugs/herbs/ingredients with the highest Jaccard similarity scores to the submitted drugs are offered in ETCM v2.0,which may be of significance to identify prescriptions/herbs/ingredients with similar clinical efficacy,to summarize the rules of prescription use,and to find alternative drugs for endangered Chinese medicinal materials.Moreover,ETCM v2.0 provides an enhanced Java Script-based network visualization tool for creating,modifying and exploring multi-scale biological networks.ETCM v2.0 may be a major data warehouse for the quality marker identification of TCMs,the TCM-derived drug discovery and repurposing,and the pharmacological mechanism investigation of TCMs against various human diseases.

关 键 词：Traditional Chinese medicine Database Target identification Network visualization New drug research and development Molecular mechanism Quality marker Drug repurposing 

分 类 号：TP311.13[自动化与计算机技术—计算机软件与理论] R2-03[自动化与计算机技术—计算机科学与技术]