| Project/Area Number |
25540017
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| Research Category |
Grant-in-Aid for Challenging Exploratory Research
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| Allocation Type | Multi-year Fund |
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| Research Field |
Statistical science
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| Research Institution | 大学共同利用機関法人情報・システム研究機構(新領域融合研究センター及びライフサイエンス統合データベースセンター) (2015)
National Institute of Informatics (2013-2014) |
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Principal Investigator |
Satoh Hiroko 大学共同利用機関法人情報・システム研究機構(新領域融合研究センター及びライフサイ, 新領域融合研究センター, 准教授 (50291068)
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| Co-Investigator(Kenkyū-buntansha) |
Uno Takeaki 大学共同利用機関法人情報・システム研究機構国立情報学研究所, 情報学プリンシプル研究系, 教授 (00302977)
Arai Noriko 大学共同利用機関法人情報・システム研究機構国立情報学研究所, 情報社会相関研究系, 教授 (40264931)
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| Project Period (FY) |
2013-04-01 – 2016-03-31
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| Project Status |
Completed (Fiscal Year 2015)
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| Budget Amount *help |
¥3,900,000 (Direct Cost: ¥3,000,000、Indirect Cost: ¥900,000)
Fiscal Year 2015: ¥1,170,000 (Direct Cost: ¥900,000、Indirect Cost: ¥270,000)
Fiscal Year 2014: ¥1,300,000 (Direct Cost: ¥1,000,000、Indirect Cost: ¥300,000)
Fiscal Year 2013: ¥1,430,000 (Direct Cost: ¥1,100,000、Indirect Cost: ¥330,000)
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| Keywords | 埋蔵分子 / 化学反応経路探索 / 量子化学計算 / データケミストリ / ケモインフォマティクス / データマイニング / 可視化 / グラフィカルユーザインタフェース |
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| Outline of Final Research Achievements |
The “Maizo”-Data Chemistry project is aimed towards molecular and reaction discovery based on big data of quantum mechanical (QM) global reaction route mappings. We have developed a primary system for automatic calculations and accumulation of global reaction route maps (r-maps) based on the GRRM (Global Reaction Route Mapping) method. We also have developed a system, RMapViewer, for interactively analyzing r-maps. The RMapViewer software is free to download together with part of the accumulated r-map data. We have demonstrated that using RMapViewer makes it possible to effectively derive valuable information from r-maps by applying this system to QM-based automatic conformational analysis of saccharides. Furthermore, we have theoretically predicted the existence of a new carbon family.
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