2006 Fiscal Year Final Research Report Summary
Development of 3 dimensional graph mining techniques and systems to identify physiologically active parts in chemical compounds
| Project/Area Number |
16300045
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| Research Category |
Grant-in-Aid for Scientific Research (B)
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| Allocation Type | Single-year Grants |
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| Section | 一般 |
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| Research Field |
Intelligent informatics
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| Research Institution | Osaka University |
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Principal Investigator |
WASHIO Takashi Osaka University, The Institute of Scientific and Industrial Research, Professor, 産業科学研究所, 教授 (00192815)
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| Co-Investigator(Kenkyū-buntansha) |
OHARA Kouzou Osaka University, The Institute of Scientific and Industrial Research, Research Associate, 産業科学研究所, 助手 (30294127)
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| Project Period (FY) |
2004 – 2006
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| Keywords | graph structure / data mining / physiological activity correlation / three dimensional structure / graph mining / quantitative association rules |
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| Research Abstract |
We have established one of the fastest approaches to mine two dimensional graph structures in the world. However, any mining approaches to mine three dimensional graph structures including three dimensional topology, quantitative distance and coordinates have not been explored. The primary goal of this project is to develop a novel three dimensional graph mining technique. The secondary goal is to adapt the technique to identify physiologically active parts in chemical compounds, since the discovery of the physiologically important structures in chemical compounds is the key to find candidate medicine. Moreover, the system for the identification of the physiologically active parts in chemical compounds has been developed.
The system has been developed in the following two stages.
(i) Development of a prototype system for each analysis function has been respectively developed, and the performance of each system has been respectively evaluated. These functions are :
* Comprehensive representation of substructures of three dimensional graphs
* Function to relate to the chemical molecule orbit computation
* Function to mine upper layer structures of three dimensional graph structures in large scale molecules
(ii) Development of a demonstrative and synthesized system to identify physiologically active parts in chemical compounds
Upon the study in this year, we presented 12 papers, 1 book chapter and 1 patent submission.
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