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Table 1 Common small molecular databases overview

From: In silico approach in reveal traditional medicine plants pharmacological material basis

Databases Development organizations Websites Overview References
Alkamid Database Ghent University, Belgium Provided the source of plants, biosynthetic pathways and pharmacological information of N-alkyl amides compounds in traditional medicinal plants [18]
Asian Anti-Cancer Materia Database Institute of East-West Medicine, USA Summarizes 700 kinds of anti-cancer drug information from Asia, which 80% is derived from medicinal plants. Afford the commonly used Chinese medicine name, Latin name, medicinal properties, the major compounds and other information [19]
Chem-TCM Institute of Pharmaceutical Science at King’s College, UK Contains more than 350 TCMs and their more than 9500 compounds. Record their compounds related plants, chemical properties, common target activities and other information [20]
Chinese National Compound Library National Health and Family Planning Commission of the People’s Republic of China A library of small molecule compounds consisting of core libraries and satellite libraries. Contains nearly 2 million small molecules of the physical and chemical information [20]
CHMIS-C (A Comprehensive Herbal Medicine Information System for Cancer) University of Michigan Medical School, USA Provided 527 anti-cancer herb prescriptions, 937 components and 9366 small molecule structures for the clinical treatment of different types of cancer, combined a reference database and a molecular target aided database [21]
CNPD (Chinese Natural Products Database) Shanghai Institute of Materia Medica, Chinese Academy of Sciences, China The CNPD database currently collects more than 57,000 natural products from 37 categories, of which 70% of the molecules are drug-like molecules. The relevant data include the CAS number, name, molecular formula, molecular weight, melting point and other physical and chemical properties of natural products [21]
KEGG Compound Database Kyoto University, Japan Contains the name, molecular formula, relative molecular mass, structural formula, CAS number and corresponding chemical reaction or metabolic pathway of more than 17,000 metabolites and other small molecule compounds in the KEGG database [22]
NAPRALERT (Natural Products Alert) College of Pharmacy
University of Illinois at Chicago, USA A natural product relationship database according to more than 200,000 references which including pharmacology, biochemical information and data in various experiments (in vivo, in vitro, clinical, etc.) [23]
NCI National Cancer Institute, USA Database contains the chemical properties of compounds, such as the molecular formula, CAS number, and other common physical and chemical properties; anti-HIV activity and other related biological activity prediction value [24]
TCM Database@Taiwan China Medical University, Taiwan Including 443 Traditional Chinese medicine and 20,000 kinds of ingredients, for the physical and chemical properties and 3D structure. Support the complete contents of the compounds from Chinese medicine and related references [25]
TCMID (Traditional Chinese medicine Integrated Database East China Normal University, China Provide information on all aspects of Chinese medicine, including formula, herbal and herbal ingredients. Also collected information on drugs that are studied in depth by modern pharmacology and biomedical science [26]
TCMSP Center for Bioinformatics, College of Life Science, Northwest A&F University, China Contained 499 Chinese Parmacopoeia recorded TCMs and 29,384 compounds from these TCMs [27]
Timtec Timtec, Russia Record more than 13,000 natural products and their derivatives structure information [28]
TradiMed (Traditional Chinese medicine DB) TradiMed, Korea Contains 11,810 prescriptions in 3199 Chinese and Korean traditional medicines and 20,012 chemical composition information [29]
ZINC University of California, USA Free compounds virtual screening database which included more than 35 million kinds of commercially available compounds 3D structure for docking [30]