Jin Zi-Li, Hu Jian-Xing, Jin Hong-Wei, Zhang Liang-Ren, Liu Zhen-Ming
State Key Laboratory of Natural and Biomimetic Drugs, School of Pharmaceutical Sciences, Peking University, Beijing 100191, China.
Zhongguo Zhong Yao Za Zhi. 2018 Jul;43(13):2817-2823. doi: 10.19540/j.cnki.cjcmm.20180419.007.
Combined use of drugs is a hot spot in the research of new drugs nowadays, and traditional Chinese medicine (TCM) is a classic practice in the combined use of drugs. In this paper, the compatibility of TCM prescriptions and the related properties of composed herbs were calculated and studied to verify and discuss the feasibility of the results in guiding compatibility. Research Group on New Drug Design, Institute of Chinese Materia Medica, China Academy of Chinese Medical Sciences had established a structured database of TCM prescriptions by using traditional Chinese medicine inheritance support system (TCMISS V2.0), including 4 012 prescription compatibilities, 2 072 drug components, 381 kinds of TCM diseases, 316 kinds of TCM syndromes and 26 kinds of drug properties. On the basis of the created database above, Support Vector Machine (SVM) was used to analyze the prescription compatibility data and establish a model for predicting feasibility of drug compatibilities. Analytic Hierarchy Process (AHP) and cluster analysis were used to study the influence of drug properties in the rationality of prescription compatibility. The computational results showed that the accuracy in efficacy prediction of two data sets, i.e. prescription-disease and prescription-syndrome, was up to 90% in the linear SVM model. The macro₋averaging and micro₋averaging of the two models were around 0.92, 0.46, respectively. After AHP mapping, most of the incompatible combinations showed significant difference with other drug combinations during the clustering process in the vertical icicle, indicating that the proper machine learning algorithm can be used to lay the foundation for further exploring the combination rules in TCM and establishing more detailed drug-disease and syndrome predicting models, and provide theoretical guidance for the study of the combined use of drugs to a certain degree.
药物联用是当今新药研究的热点,而中药配伍是药物联用的经典实践。本文对中药方剂配伍及组方药材的相关属性进行计算研究,以验证并探讨其结果在指导配伍方面的可行性。中国中医科学院中药研究所新药设计研究组利用中医传承辅助系统(TCMISS V2.0)建立了中药方剂结构化数据库,包括4012个方剂配伍、2072种药物成分、381种中医疾病、316种中医证候及26种药性。在上述建立的数据库基础上,运用支持向量机(SVM)分析方剂配伍数据,建立药物配伍可行性预测模型。采用层次分析法(AHP)和聚类分析研究药性对方剂配伍合理性的影响。计算结果表明,在线性SVM模型中,方剂-疾病和方剂-证候两个数据集的疗效预测准确率均达90%。两个模型的宏平均和微平均分别约为0.92、0.46。经AHP映射后,多数不相容组合在垂直冰柱图聚类过程中与其他药物组合存在显著差异,表明恰当的机器学习算法可为进一步探索中药配伍规律、建立更详细的药物-疾病和证候预测模型奠定基础,并在一定程度上为药物联用研究提供理论指导。