2009 Fiscal Year Final Research Report
New Methods for Designing Chemical Structures Using Graph Theory and Kernel Methods
| Project/Area Number |
19200022
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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 |
Bioinformatics/Life informatics
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| Research Institution | Kyoto University |
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Principal Investigator |
AKUTSU Tatsuya Kyoto University, 化学研究所, 教授 (90261859)
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| Co-Investigator(Kenkyū-buntansha) |
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)
NAGAMOCHI Hiroshi 京都大学, 情報学研究科, 教授 (70202231)
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| Project Period (FY) |
2007 – 2009
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| Keywords | カーネル法 / グラフアルゴリズム / 特徴ベクトル / サポートベクターマシン / 列挙アルゴリズム / 動的計画法 / ケモインフォマティクス |
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| Research Abstract |
In this project, we studied a new approach for design of novel chemical compounds by combining graph theory and kernel methods. We developed branch-and-bound algorithms for enumerating tree-like chemical structures from a given feature vector consisting of frequency of labeled paths, dynamic programming-based algorithms for enumerating stereoisomers from a given tree-like or outer-planar chemical structure, and kernel functions that can discriminate stereoisomers. Some of these algorithms were implemented in a newly developed web server.
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