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Numerical profiling of chemical structure and prediction of environmental toxicity of chemical substances using partial least squares method

Research Project

Project/Area Number 15K00045
Research Category

Grant-in-Aid for Scientific Research (C)

Allocation TypeMulti-year Fund
Section一般
Research Field Statistical science
Research InstitutionToyohashi University of Technology

Principal Investigator

Takahashi Yoshimasa  豊橋技術科学大学, 工学(系)研究科(研究院), 教授 (00144212)

Project Period (FY) 2015-04-01 – 2018-03-31
Project Status Completed (Fiscal Year 2017)
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)
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
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.

Report

(4 results)
  • 2017 Annual Research Report   Final Research Report ( PDF )
  • 2016 Research-status Report
  • 2015 Research-status Report
  • Research Products

    (8 results)

All 2018 2017 2016 Other

All Presentation (7 results) (of which Int'l Joint Research: 3 results) Remarks (1 results)

  • [Presentation] Active QSAR Modeling for Environmental Toxicity Prediction by Partial Least Squares2018

    • Author(s)
      Yoshimasa Takahashi, Ryota Kikuchi and Tetsuo Katsuragi
    • Organizer
      14th World Congress on Toxicology and Pharmacology
    • Related Report
      2017 Annual Research Report
    • Int'l Joint Research
  • [Presentation] Algal toxicity prediction of chemicals using TFS-PLS method in conjunction with active QSAR modeling2017

    • Author(s)
      Yoshimasa Takahashi,Ryota Kikuchi
    • Organizer
      the 53rd Congress of the European Societies of Toxicology (EUROTOX)
    • Related Report
      2017 Annual Research Report
    • Int'l Joint Research
  • [Presentation] アクティブQSARモデリングを用いたTFS-PLS法による魚毒性予測2017

    • Author(s)
      泉原 拓,石井秀昇,桂樹哲雄,高橋由雅
    • Organizer
      第45回構造活性相関シンポジウム
    • Related Report
      2017 Annual Research Report
  • [Presentation] Fish toxicity prediction of chemicals using TFS-PLS method in conjunction with active QSAR modeling2016

    • Author(s)
      Ryota Kikuchi,Tetsuo Katsuragi,Yoshimasa Takahashi
    • Organizer
      44th Symposium on Structure-Activity Relationships
    • Place of Presentation
      Kyoto
    • Year and Date
      2016-11-16
    • Related Report
      2016 Research-status Report
  • [Presentation] PEACH; PREDICTION OF ENVIRONMENTAL AFFECTS OF CHEMICALS2016

    • Author(s)
      Yoshimasa Takahashi,Yoshitaka Inagaki,Ryota Kikuchi
    • Organizer
      EuroQSAR 2016
    • Place of Presentation
      Verona, Italy
    • Year and Date
      2016-09-04
    • Related Report
      2016 Research-status Report
    • Int'l Joint Research
  • [Presentation] 偏最小二乗法を用いた化学物質の藻類に対する短期毒性予測2016

    • Author(s)
      菊地亮太,桂樹哲雄,高橋由雅
    • Organizer
      2016年度人工知能学会全国大会
    • Place of Presentation
      北九州市
    • Year and Date
      2016-06-06
    • Related Report
      2016 Research-status Report
  • [Presentation] 偏最小二乗法を用いた化学物質の藻類に対する短期毒性予測2016

    • Author(s)
      菊地涼太、高橋由雅
    • Organizer
      2016人工知能学会全国大会
    • Place of Presentation
      北九州国際会議場(北九州市)
    • Year and Date
      2016-06-06
    • Related Report
      2015 Research-status Report
  • [Remarks] 分子情報システム研究室ホームページ

    • URL

      http://www.mis.cs.tut.ac.jp/

    • Related Report
      2017 Annual Research Report

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Published: 2015-04-16   Modified: 2019-03-29  

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