Numerical profiling of chemical structure and prediction of environmental toxicity of chemical substances using partial least squares method
| Project/Area Number |
15K00045
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| Research Category |
Grant-in-Aid for Scientific Research (C)
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| Allocation Type | Multi-year Fund |
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| Section | 一般 |
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| Research Field |
Statistical science
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| Research Institution | Toyohashi University of Technology |
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Principal Investigator |
Takahashi Yoshimasa 豊橋技術科学大学, 工学(系)研究科(研究院), 教授 (00144212)
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| Project Period (FY) |
2015-04-01 – 2018-03-31
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| Project Status |
Completed (Fiscal Year 2017)
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| Budget Amount *help |
¥4,420,000 (Direct Cost: ¥3,400,000、Indirect Cost: ¥1,020,000)
Fiscal Year 2017: ¥1,560,000 (Direct Cost: ¥1,200,000、Indirect Cost: ¥360,000)
Fiscal Year 2016: ¥1,560,000 (Direct Cost: ¥1,200,000、Indirect Cost: ¥360,000)
Fiscal Year 2015: ¥1,300,000 (Direct Cost: ¥1,000,000、Indirect Cost: ¥300,000)
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| Keywords | 環境毒性予測 / 偏最小二乗法 / 環境毒性 / PLS法 / トポロジカルフラグメントスペクトル / TFS / QSAR / 魚毒性 / 生態毒性予測 / 偏最小2乗法 / PLS / 構造活性相関 |
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| Outline of Final Research Achievements |
In this research, for ecological toxicity prediction of chemical substances, we proposed a parameter-free QSAR modeling method (TFS-PLS method) using PLS latent variables derived from topological fragment spectra (TFS). We verified its usefulness with real data. We also showed that a more accurate prediction result can be obtained by combining the method with active sampling of training set based on structural similarity.
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Report
(4 results)
Research Products
(8 results)
