AGMアルゴリズムの高速化と立体構造解析への適用

概要

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Apriori-based Graph Mining (AGM) algorithm efficiently extracts all the subgraph patterns which frequently appear in graph structured data. The algorithm can deal with general graph structured data with multiple labels of vartices and edges, and is capable of analyzing the topological structure of graphs. In this paper, we propose a new method to analyze graph structured data for a 3-dimensional coordinate by AGM. In this method the distance between each vertex of a graph is calculated and added to the edge label so that AGM can handle 3-dimensional graph structured data. One problem in our approach is that the number of edge labels increases, which results in the increase of computational time to extract subgraph patterns. To alleviate this problem, we also propose a faster algorithm of AGM by adding an extra constraint to reduce the number of generated candidates for seeking frequent subgraphs. Chemical compounds with dopamine antagonist in MDDR database were analyzed by AGM to characterize their 3-dimensional chemical structure and correlation with physiological activity.
社団法人　人工知能学会の論文
2003-11-01