2014 Fiscal Year Final Research Report
An Approach to Novel Structural Design by Combining Discrete Methods and Kernel Methods
| Project/Area Number |
22240009
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| Research Category |
Grant-in-Aid for Scientific Research (A)
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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 | Kyoto University |
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Principal Investigator |
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| Co-Investigator(Kenkyū-buntansha) |
NAGAMOCHI Hiroshi 京都大学, 情報学研究科, 教授 (70202231)
KAWABATA Takeo 京都大学, 化学研究所, 教授 (50214680)
HAYASHIDA Morihiro 京都大学, 化学研究所, 助教 (40402929)
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| Project Period (FY) |
2010-04-01 – 2015-03-31
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| Keywords | 特徴ベクトル / カーネル法 / 化学構造 / グラフ理論 / 立体異性体 / 構造列挙 / 木構造 |
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| Outline of Final Research Achievements |
In this project, we studied a new approach for design of novel (chemical) structures by combining discrete methods (including graph theory/algorithms) and kernel methods. We developed algorithms for (i) enumerating tree-like chemical structures, (ii) enumerating tree-like chemical structures with benzene rings, (iii) enumerating tree-like chemical structures each having one additional ring, all from given upper and lower bounds of a feature vector consisting of frequency of labeled paths. Some of these algorithms were implemented in a significantly updated web server, EnuMol Version 2. We also analyzed computational complexity of a chemical structure comparison problem.
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| Free Research Field |
数理生物情報学
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