| Co-Investigator(Kenkyū-buntansha) |
YOSHIDA Tetsuya THE INSTITUTE OF RESEACH SCIENTIFIC AND ASSO CIATE INDUSTRIAL RESEARCH, 産業科学研究所, 助手 (80294164)
OKADA Takashi EDUCATIONCENTER PROFESSOR OF INFORMATION AND MEDIA, KUWANSEI GAKUIN DAIGAKU, 情報メディア教育センター, 教授 (00103135)
MOTODA Hiroshi THE INSTITUTE OF PROFESSOR SCIENTIFIC AND INDUSTRIAL RESEARCH, 産業科学研究所, 教授 (00283804)
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| Research Abstract |
In the first fiscal year, the theoretical framework of graph structure data mining was investigated, and a prototype system for active molecule substructure identification was developed. In this work, the representation of graph structure data in computers and search principle of characteristic graph patterns are studied. Them, the survey of techniques in chemistry which can be introduced to our work has been conducted, and these techniques were reflected in the prototype system. Finally, the basic performance of the prototype system has been evaluated through the substructure extraction in carcinogenetic and mutagenetic chemical component data.
In the nest fiscal year, the framework of the graph structure data mining was extended to be more efficient in terms of computation time and memory consumption, and the real scale system for active molecule substructure identification has been developed. The algorithm for the efficient computation time and memory consumption was developed, and under the comparison with the conventional techniques in chemistry, the function of the real system was designed. Then, the principle and the algorithm of the real system was modified and extended to enable the graph structure data mining on the massive graph structure data.
In the final fiscal year, further functions desired to be implemented in the view of chemical analysis were investigated based on the real system developed in the former year, and some functions which can be implemented feasibly were added to the real system. Then, from the view points of the chemical engineering and the computational theory, the practicality and the wide applicability of the real system have been evaluated. Through these evaluations, the practical and high performance of the developed real sysem has been confirmed. The effort to develop commercial system under collaboration with industries is currently underway.
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