Nature Identification of Chinese Herbal Medicine Compounds Based on Molecular Descriptors
Guohui Wei1, Xianjun Fu1, Zhenguo Wang1
1Shandong University of Traditional Chinese Medicine, Ministry of Education of China, Key Laboratory of Theory of TCM, Jinan 250355, China.
Background:
The nature of Chinese herbal medicines (CHMs) is a bridge between traditional Chinese medicine and clinical application. Accurate nature identification of CHMs is essential for guiding the clinical application of CHMs.
Objective:
To develop a new method for nature identification of CHMs according to compounds in CHMs.
Methods:
The nature of a CHM is a comprehensive manifestation of the properties of various compounds in the CHM. In this study, 2012 CHM compounds were extracted to construct a compound data set. Molecular descriptors were utilized to build an identification model for classification of the cold-hot-neutral nature of CHM compounds.
Results:
The predictive accuracy and confusion matrix were validated using the assembled data set. The best model produced accuracies of 96.5 ± 0.5% and 86.5 ± 1.5% on training set and test set, respectively. Furthermore, the identification model is robust in predicting the cold-hot-neutral nature of CHM compounds.
Conclusion:
This work shows how a classification model for medical nature identification can be developed. The derived model can be utilized for the application of CHMs.
Highlights:
To construct a nature identification model for analysis of the cold-hot-neutral nature of CHMs according to the compounds in CHMs.
