Chemical Database of Traditional Chinese Medicine
“…ethnopharmacological data could play an important role in pharmaceutical prospecting from Chinese herbs as well as identifying links between Chinese and Western medicine.” - J. Chem. Inf. Model. 2007, 47, 2316-2334. doi:10.1021/ci700155t
Chem-TCM database gathers 12070 chemical records, constituents of approximately 350 herbs used in traditional Chinese medicine. There are over 9,500 unique molecular records adjusted for overlapping presence in multiple plants and different stereochemistry.
Chem-TCM has four parts: chemical identification, botanical information, predicted activity against common Western therapeutic targets, and estimated molecular activity according to traditional Chinese herbal medicine categories.
Chemical information lists calculated chemical-physical properties, chirality, name, InChI Key, Registry Number, pharmacology (where known), molecular scaffold type and natural product class.
There are 10 major phytochemical classes: aliphatics, alkaloids, simple phenolics, lignans, quinones, polyphenols (flavonoids and tannins), and mono-, sesqui-, di-, and triterpenes (including sterols). The distribution of these classes in relation to traditional Chinese medicine profile is delineated with SOM-Ward clustering.
“Highly distinctive patterns of association between phytochemical class and TCM profile were revealed, suggesting that a strong phytochemical basis underlies the traditional language of Chinese medicine.” - J. Chem. Inf. Model. 2007, 47, 2316-2334. doi:10.1021/ci700155t
Botanical information provides plants’ Botanical name (Latin binomial) and pharmaceutical names along with Chinese herb name, Pinyin. Plant part used in Traditional Chinese Medicine is specified.
Predicted activities for each molecular record cover 41 therapeutically significant targets in Western medicine
Assessment of molecular activity according to 26 traditional Chinese medicine categories
Approximate Western equivalent for TCM categories is listed along with signs and symptoms/conditions in Table 1 in J. Chem. Inf. Model. 2007, 47, 2316-2334. doi:10.1021/ci700155t
Predicted Activities Calculation
Activity scores in all categories are given in the range 0.0 – 1.0, with zero indicating no expected activity and 1.0 indicating high likelihood of activity.
The scores are generated through Random Forest (RF) modeling described in J. Chem. Inf. Model., 2007, 47, 264–278. doi: 10.1021/ci600289v. In brief, for each protein target or disease state, a set of compounds with known bio-activities are used in training three different RF models, one of these using the Kier-Hall (c and K descriptors and E-state topological indices), another using the MOE descriptors, and the third using the Labute Virtual Surface Area descriptors. Compounds that achieve an overall final RF score ≥ 0.8 are deemed most likely to exhibit the predicted activity.
Distribution patterns of compounds from Chinese herbs were analyzed in relation to the herbal categories of traditional Chinese medicine, using Random Forest (RF) and self-organizing maps (SOM). Approach to phytochemical informatics is described in J. Chem. Inf. Model. 2007, 47, 2316-2334. doi:10.1021/ci700155t. Scores are in the range of 0.0 – 1.0, with zero indicating that a compound is not found in plants in that TCM category, and 1.0 indicating that the compound is very common in plants in that TCM category.
Constructed profile of each compound shows affinity for each TCM herbal category. “The affinity of a compound for a particular category does not imply a direct therapeutic effect (though in many cases this may prove to be the case), the TCM profile being intended simply as a fingerprint which identifies the possible roles of a plant compound in Chinese medicine.” - J. Chem. Inf. Model. 2007, 47, 2316-2334. doi:10.1021/ci700155t
In certain instances there are evident relationship patterns between plant chemistry and traditional usage. Such correlation opens a doorway to discovering the links between ethnopharmacological and molecular data building on ancient holistic healing tradition in the context of modern medicine and research capabilities. Chem-TCM is a foundational work as identified patterns can serve investigators in further studies in pin-pointing new molecular-target interactions for medicines development.
Please review the list of publications for more insights about Chem-TCM creation.
TimTec has developed new software application for Chem-TCM database. The new software is protected adaptation of ChemDBsoft, TimTec chemical records and database management software. Database format allows across-all-the-fields searches, sorting, records selections, and creation of database subsets. Structure and subscructure search is available and information on individual records can be printed. SDF supplement is available.
Use Note: Chem-TCM is a scientific research database. It is not intended to be used as any guidance for practicing alternative medicine or for self-healing. The database content and its application are intended for research and development purposes only.