论文部分内容阅读
目的构建中药方剂网络与中药化学空间,在此基础上进行中药方剂网络与化学空间性质的分析,对中药配伍禁忌理论给出解释。方法利用复杂网络技术,通过Pajek和ORA等软件构建中药方剂网络,并对该方剂网络进行网络直径、平均距离、聚类系数、平均度数等网络性质的分析。在化学空间理论基础上,通过描述符计算、重心处理、空间降维等步骤构建中药化学空间,并计算和分析该中药化学空间的空间距离等性质。在以上构建的中药方剂网络和中药化学空间的基础上,对中药“十八反十九畏”药对的性质进行分析。结果中药方剂网络是一个具有部分无标度性质的复杂网络,并且也兼具小世界网络的特性。中药化学空间的化学离散性质与中药的整体性保持一致。通过网络路径分析和化学空间距离测量,数据分析结果与中药“十八反十九畏”药对性质相符。结论中药配伍禁忌理论得到方剂网络和化学空间理论的支持,具有一定的科学基础。该试验为中药配伍禁忌理论的研究提供了新的思路。
Objective To construct a network of traditional Chinese medicine prescriptions and chemical space of traditional Chinese medicine (TCM), and to analyze the properties of TCM prescription network and chemical space, and to explain the incompatibility theory of traditional Chinese medicine. Methods Using complex network technology, Panerak and ORA softwares were used to construct the prescription network of traditional Chinese medicine. The network properties of the prescription network were analyzed, such as network diameter, average distance, clustering coefficient and average degree. On the basis of chemical space theory, the traditional Chinese medicine chemical space is constructed through the steps of descriptor calculation, center of gravity treatment and space dimension reduction, and the spatial distance and other properties of the chemical medicine space are calculated and analyzed. Based on the network of traditional Chinese medicine prescriptions constructed above and the chemical space of traditional Chinese medicine, the properties of traditional Chinese medicine “eighteen anti-nineteen” drug pairs were analyzed. Results Traditional Chinese medicine prescription network is a complex network with some scale-free properties, and also has the characteristics of a small-world network. The chemical discrete nature of the chemical space of Chinese medicine is consistent with the integrity of Chinese medicine. Through the network path analysis and chemical space distance measurement, the data analysis results are consistent with the traditional Chinese medicine “eighteen anti-nineteen fear”. Conclusion Chinese medicine incompatibility theory obtained prescription network and chemical space theory support, has a certain scientific basis. This experiment provides a new idea for the study of incompatibility theory of traditional Chinese medicine.