| Project/Area Number |
16K17906
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| Research Category |
Grant-in-Aid for Young Scientists (B)
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| Allocation Type | Multi-year Fund |
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| Research Field |
Synthetic chemistry
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| Research Institution | Institute of Physical and Chemical Research |
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Principal Investigator |
Shigeru Yamaguchi 国立研究開発法人理化学研究所, 環境資源科学研究センター, 基礎科学特別研究員 (70620821)
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| Project Period (FY) |
2016-04-01 – 2018-03-31
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| Project Status |
Completed (Fiscal Year 2017)
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| Budget Amount *help |
¥4,160,000 (Direct Cost: ¥3,200,000、Indirect Cost: ¥960,000)
Fiscal Year 2017: ¥2,080,000 (Direct Cost: ¥1,600,000、Indirect Cost: ¥480,000)
Fiscal Year 2016: ¥2,080,000 (Direct Cost: ¥1,600,000、Indirect Cost: ¥480,000)
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| Keywords | 触媒的不斉合成 / 過酸化物 / 回帰分析 / データ駆動型触媒設計 / 酸素酸化 / 一重項酸素 / 有機化学 / 不斉触媒反応 |
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| Outline of Final Research Achievements |
Chiral peroxides are an important class of compounds found in useful biologically active molecules such as antimalarial drugs. In this study, we aimed to develop a method for catalytic asymmeric synthesis of chiral peroxides using molecular oxygen. In particular, we introduced a methodology based on data science to improve the enantioselectivity. We built a regression model for prediction of enantiomeric ratio of a model reaction and visualized important structural information for enantioselectivity from regression coefficients of the regression model. Molecular design was carried out based on the visualized important structural information, and the reactions using designed molecules were examined. Based on the obtained results, the data analysis method was modified. Through the above study, we accumulated knowledge for data driven molecular design in catalytic asymmetric reaction.
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