中药方剂网络与中药化学空间的构建与分析  

Network of Chinese medical formulas and Chinese medicinal chemical space

作　　者：龙伟[1] 邳馨[1] 向剑[1] 刘培勋[1] 邹忠梅[2] 

机构地区：[1]中国医学科学院北京协和医学院放射医学研究所天津市分子核医学重点实验室,天津300192 [2]中国医学科学院北京协和医学院药用植物研究所

出　　处：《北京中医药大学学报》2011年第11期729-732,740,共5页Journal of Beijing University of Traditional Chinese Medicine

摘　　要：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 the network of Chinese medical formulas and Chinese medicinal chemical space,and analyze their properties and explain TCM theory of prohibited combination.Methods The network of Chinese medical formulas was built up by using complex network technology and software such as Pajek and ORA.The properties of this network were analyzed including network diameter,average distance,clustering coefficient and average degree.The Chinese medicinal chemical space was constructed through describing descriptors calculation,focus treatment and space dimension reduction on the base of chemical space theory,and the properties like space distance of this space was calculated and analyzed.The properties of doubled herbs in eighteen herbs of mutual antagonism and nineteen incompatible herbs was studied based on above network of Chinese medical formulas and Chinese medicinal chemical space.Results The network of TCM formulas was a partial scale-free complex network combining the property of small-world network.The chemical discrete property of Chinese medicinal chemical space and bulk property of Chinese medicinal were consistent.The results of data analysis were accorded with the properties of doubled herbs in eighteen herbs of mutual antagonism and nineteen incompatible herbs through network path analysis and distance measurement of chemical space.Conclusion TCM theory of prohibited combination is supported by the theory of network of TCM formulas and chemical space and has a scientific foundation.The study has given a new insight into the research of TCM theory of prohibited combination.

关 键 词：中药方剂 复杂网络 化学空间 配伍禁忌 十八反十九畏 

分 类 号：R2-03[医药卫生—中医学]