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Developing a hybrid screening method based on machine learning with Ligand database

Research Project

Project/Area Number 15K00408
Research Category

Grant-in-Aid for Scientific Research (C)

Allocation TypeMulti-year Fund
Section一般
Research Field Life / Health / Medical informatics
Research InstitutionTokyo University of Science

Principal Investigator

Hayato Ohwada  東京理科大学, 理工学部経営工学科, 教授 (30203954)

Co-Investigator(Kenkyū-buntansha) 青木 伸  東京理科大学, 薬学部生命創薬科学科, 教授 (00222472)
西山 裕之  東京理科大学, 理工学部経営工学科, 教授 (80328567)
Project Period (FY) 2015-04-01 – 2018-03-31
Project Status Completed (Fiscal Year 2017)
Budget Amount *help
¥4,290,000 (Direct Cost: ¥3,300,000、Indirect Cost: ¥990,000)
Fiscal Year 2017: ¥1,560,000 (Direct Cost: ¥1,200,000、Indirect Cost: ¥360,000)
Fiscal Year 2016: ¥1,430,000 (Direct Cost: ¥1,100,000、Indirect Cost: ¥330,000)
Fiscal Year 2015: ¥1,300,000 (Direct Cost: ¥1,000,000、Indirect Cost: ¥300,000)
Keywords機械学習 / 化合物スクリーニング / リガンドデータベース / バイオインフォマティクス / スクリーニング
Outline of Final Research Achievements

This research focuses on a hybrid machine learning method to predict chemical properties of drug candidates using ligand databases. In-silico screening is a promising selection method for drug discovery, we have combined support vector machines with inductive logic programming, yieding a new method for improving the predictive accuracy for drug candidate selection. Moreover, p53 targeting radio protective compounds are predicted to decrease the side effect of radio based therapy. The outcomes are presented at a journal and international conference proceedings.

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 2015

All Journal Article (3 results) (of which Peer Reviewed: 3 results) Presentation (5 results) (of which Int'l Joint Research: 5 results)

  • [Journal Article] Enzyme Classification on DUD-E Database Using Logistic Regression Ensemble (Lorens)2018

    • Author(s)
      Kuswanto H., Melasasi J.N., Ohwada H
    • Journal Title

      Innovative Computing, Optimization and Its Applications. Studies in Computational Intelligence

      Volume: 741 Pages: 93-109

    • DOI

      10.1007/978-3-319-66984-7_6

    • ISBN
      9783319669830, 9783319669847
    • Related Report
      2017 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Predicting radiation protection and toxicity of p53 targeting radioprotectors using machine learning2017

    • Author(s)
      Masataka Kimura, Shin Aoki, Hayato Ohwada
    • Journal Title

      2017 IEEE Conference on Computational Intelligence in Bioinformatics and Computational Biology

      Volume: - Pages: 1-6

    • DOI

      10.1109/cibcb.2017.8058540

    • Related Report
      2017 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Docking Score Calculation Using Machine Learning with an Enhanced Inhibitor Database2015

    • Author(s)
      Masato Okada, Tadasuke Ito, Hayato Ohwada and Shin Aoki
    • Journal Title

      Journal of Medical Imaging and Health Informatics

      Volume: 5 Issue: 5 Pages: 1104-1107

    • DOI

      10.1166/jmihi.2015.1503

    • Related Report
      2015 Research-status Report
    • Peer Reviewed
  • [Presentation] Comparison of Random Forest and SVM for the Raw Data in Drug Discovery: Prediction of Radiation Protection and Toxicity Case Study2016

    • Author(s)
      Atsushi Matsumoto, Shin Aoki, and Hayato Ohwada
    • Organizer
      8th International Conference on Machine Learning and Computing
    • Place of Presentation
      REGAL ORIENTAL HOTEL,Kowloon City, Hong Kong
    • Year and Date
      2016-02-22
    • Related Report
      2015 Research-status Report
    • Int'l Joint Research
  • [Presentation] In silico Screening of Zinc(II) Enzyme Inhibitors by SVM2015

    • Author(s)
      Tadasuke Ito, Masato Okada, Shotaro Togami, Shin Aoki and Hayato Ohwada
    • Organizer
      6th international conference on Computational Systems-Biology and Bioinformatics
    • Place of Presentation
      Chatrium Hotel Riverside Bangkok,Bangkok,Thailand
    • Year and Date
      2015-11-22
    • Related Report
      2015 Research-status Report
    • Int'l Joint Research
  • [Presentation] Prediction of Radioprotectiors Targeting p53 for Suppression of Acute Effect of Cancer Radiotherapy using Machine Learning2015

    • Author(s)
      Atsushi Matsumoto,Tadasuke Ito,Yurie Nishi,Shinya Ariyasu,Shin Aoki and Hayato Ohwada
    • Organizer
      The IEEE International Conference on Bioinformatics and Biomedicine 2015
    • Place of Presentation
      Hyatt Regency Bethesda, Bethesda, Maryland 20814, USA
    • Year and Date
      2015-11-09
    • Related Report
      2015 Research-status Report
    • Int'l Joint Research
  • [Presentation] ILP based screening applied to predicting carbonic anhydrase II ligands2015

    • Author(s)
      Tadasuke Ito, Masato Okada, Shotaro Togami, Shinya Ariyasu, Shin Aoki, and Hayato Ohwada
    • Organizer
      The IEEE International Conference on Bioinformatics and Biomedicine 2015
    • Place of Presentation
      Hyatt Regency Bethesda, Bethesda, Maryland 20814, USA
    • Year and Date
      2015-11-09
    • Related Report
      2015 Research-status Report
    • Int'l Joint Research
  • [Presentation] In Silico Screening of Zinc(II) Enzyme Inhibitors by ILP2015

    • Author(s)
      Tadasuke Ito, Shotaro Togami, Shin Aoki and Hayato Ohwada
    • Organizer
      25th International Conference on Inductive Logic Programming
    • Place of Presentation
      Kyoto University Raku-Yu. Kaikan, University of Kyoto,Japan
    • Year and Date
      2015-08-20
    • Related Report
      2015 Research-status Report
    • Int'l Joint Research

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

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