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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| Project Status |
Completed (Fiscal Year 2009)
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| Budget Amount *help |
¥34,710,000 (Direct Cost: ¥26,700,000、Indirect Cost: ¥8,010,000)
Fiscal Year 2009: ¥12,090,000 (Direct Cost: ¥9,300,000、Indirect Cost: ¥2,790,000)
Fiscal Year 2008: ¥13,000,000 (Direct Cost: ¥10,000,000、Indirect Cost: ¥3,000,000)
Fiscal Year 2007: ¥9,620,000 (Direct Cost: ¥7,400,000、Indirect Cost: ¥2,220,000)
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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 / グラフ理論 / RNA二次構造 / タンパク質立体構造 / 化学構造 / 立体異性体 / 木構造 / 外平面的グラフ / 構造活性相関 / 光学異性体 / 外平面グラフ |
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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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Report
(5 results)
Research Products
(46 results)
