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

• Project/Area Number: 15K00045
• Research Category: Grant-in-Aid for Scientific Research (C)
• Allocation Type: Multi-year Fund
• Section: 一般
• Research Field: Statistical science
• Research Institution: Toyohashi 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: ¥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.

Research Products

• [Presentation] Active QSAR Modeling for Environmental Toxicity Prediction by Partial Least Squares (2018)
  • Author(s): Yoshimasa Takahashi, Ryota Kikuchi and Tetsuo Katsuragi
  • Organizer: 14th World Congress on Toxicology and Pharmacology
  • Int'l Joint Research
• [Presentation] Algal toxicity prediction of chemicals using TFS-PLS method in conjunction with active QSAR modeling (2017)
  • Author(s): Yoshimasa Takahashi，Ryota Kikuchi
  • Organizer: the 53rd Congress of the European Societies of Toxicology (EUROTOX)
  • 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
• [Presentation] Fish toxicity prediction of chemicals using TFS-PLS method in conjunction with active QSAR modeling (2016)
  • 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
• [Presentation] PEACH; PREDICTION OF ENVIRONMENTAL AFFECTS OF CHEMICALS (2016)
  • Author(s): Yoshimasa Takahashi，Yoshitaka Inagaki，Ryota Kikuchi
  • Organizer: EuroQSAR 2016
  • Place of Presentation: Verona, Italy
  • Year and Date: 2016-09-04
  • 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
• [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
• [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/