药物靶标超网络建模及实证分析  

Modeling and Empirical Analysis of Drug Target Hypernetwork Models

作　　者：胡枫[1,2,3,4] 白立冰 朱祺航 刘闯 HU Feng;BAI Li-bing;ZHU Qi-hang;LIU Chuang(Computer College of Qinghai Normal University,Xining Qinghai 810008,China;Tibetan Information Processing and Machine Translation Key Laboratory of Qinghai Province,Xining Qinghai 810008,China;State Key Laboratory of Tibetan Intelligent Information Processing and Application,Xining Qinghai 810008,China;Academy of Plateau Science and Sustainability,Xining Qinghai 810016,China;Alibaba Research Center for Complexity Sciences,Hangzhou Normal University,Hangzhou Zhejiang 311121,China)

机构地区：[1]青海师范大学计算机学院,青海西宁810008 [2]青海省藏文信息处理与机器翻译重点实验室,青海西宁810008 [3]藏语智能信息处理及应用国家重点实验室,青海西宁810008 [4]高原科学与可持续发展研究院,青海西宁810016 [5]杭州师范大学阿里巴巴复杂科学研究中心,浙江杭州311121

出　　处：《计算机仿真》2023年第9期390-395,400,共7页Computer Simulation

基　　金：国家自然科学基金项目(61663041,61873080)。

摘　　要：在描述药物靶标网络时,药物与靶标蛋白之间的交互关系往往是用复杂网络中的二部图来表征的,但这种方式在描述较复杂的高阶关系时有一定的局限性。由于超图中的边可以包含任意数量的节点,使得超网络能够准确地表达药物靶标之间多维、复杂的连接关系。基于超图理论及性质,综合药物靶标之间的交互关系构建两类超网络模型,并分别对其进行拓扑分析,进一步根据ATC分类(Anatomical Therapeutic Chemical,治疗学及化学分类法)对功能相似的药物进行局部聚类。通过对比分析发现,两类药物靶标超网络均具有明显的无标度特征,药物倾向于连接hub靶标蛋白,并且功能类似的药物具有相对较高的聚类系数。When describing drug target networks,the higher-order interactions between drugs and target proteins are often characterized by bipartite graphs in complex networks,but this approach has some limitations in describing more complex relationships.Due to the fact that edges in a hypergraph can contain any number of nodes,the hypernetwork can accurately represent the multidimensional and complex connectivity relationships between drug targets.In this paper,based on the hypergraph theory and properties,we constructed two types of hypernetwork models by synthesizing the interaction relationships between drug targets,topologicaly analyzed them separately,and further performed local clustering of functionally similar drugs according to the Anatomical Therapeutic Chemical(ATC)classification.The comparative analysis reveals that both classes of drug target hypernetworks have obvious scale-free features,with drugs tending to connect hub target proteins,and drugs with similar functions having relatively high clustering coefficients.

关 键 词：超图 药物靶标超网络 模型构建 实证分析 

分 类 号：N945.12[自然科学总论—系统科学]