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Challenges in creating a model for predicting adverse drug reactions of drug candidates using a strategy of integrating algebraic and numerical computation

Research Project

Project/Area Number 20K20283
Project/Area Number (Other) 17H06198 (2017-2019)
Research Category

Grant-in-Aid for Challenging Research (Pioneering)

Allocation TypeMulti-year Fund (2020)
Single-year Grants (2017-2019)
Research Field Algebra, Geometry, and related fields
Research InstitutionOsaka University

Principal Investigator

Hibi Takayuki  大阪大学, 大学院情報科学研究科, 名誉教授 (80181113)

Co-Investigator(Kenkyū-buntansha) 高木 達也  大阪大学, 大学院薬学研究科, 特任教授 (80144517)
Project Period (FY) 2017-06-30 – 2023-03-31
Project Status Completed (Fiscal Year 2022)
Budget Amount *help
¥25,350,000 (Direct Cost: ¥19,500,000、Indirect Cost: ¥5,850,000)
Fiscal Year 2021: ¥5,070,000 (Direct Cost: ¥3,900,000、Indirect Cost: ¥1,170,000)
Fiscal Year 2020: ¥5,850,000 (Direct Cost: ¥4,500,000、Indirect Cost: ¥1,350,000)
Fiscal Year 2019: ¥5,070,000 (Direct Cost: ¥3,900,000、Indirect Cost: ¥1,170,000)
Fiscal Year 2018: ¥5,070,000 (Direct Cost: ¥3,900,000、Indirect Cost: ¥1,170,000)
Fiscal Year 2017: ¥4,290,000 (Direct Cost: ¥3,300,000、Indirect Cost: ¥990,000)
Keywords代数計算 / 数値計算 / 医薬品候補化合物 / 分子記述子 / 最尤推定 / グレブナー基底
Outline of Research at the Start

日進月歩の計算機の性能の向上、計算ソフトの改良は、計算を必須とする数理科学の進歩に貢献する。しかしながら、今後の計算の劇的な発展は、代数計算の飛躍的な進化に懸かっている。代数計算と数値計算は、効率性と正確性において、長所と短所がある。両者の長所を融合させることが研究の成否の鍵となる。現状では、数値計算の専門家は代数計算を非現実的と軽視し、代数計算の専門家は理論的な側面への関心が強く、協働作業が欠落しており、ここに秘宝が埋蔵されている。本挑戦的研究は、斬新な代数計算と既存の数値計算との独創的な融合理論を開拓し、医薬品候補化合物の副作用発症確率を予測する数理モデルの創造に貢献する。

Outline of Final Research Achievements

The ever-evolving performance of computers and improvements in computational software contribute to the advancement of the mathematical sciences, where computation is essential. However, dramatic future developments in computation will depend on the dramatic evolution of algebraic computation. Algebraic and numerical computation have advantages and disadvantages in terms of efficiency and accuracy. The key to the success of research is to integrate the advantages of both. Currently, experts in numerical computation disregard algebraic computation as impractical, while experts in algebraic computation are more concerned with the theoretical aspects and lack collaborative work. This challenging research pioneered an original fusion theory between novel algebraic computation and existing numerical computation, and challenged the creation of a mathematical model to predict the probability of adverse drug reactions of drug candidate compounds.

Academic Significance and Societal Importance of the Research Achievements

COVID-19 の流行に関連し、薬学と経済の観点から数理モデルを創ることに挑戦した。薬剤経済学の観点から探究するならば(1)PCR、抗体検査に必要な経費、(2)感染率、重症化率、死亡率、接触率、(3)人工呼吸器など、治療に必要な経費、等の情報が必要であるが、(2)と(3)などは未確定な要素である。おのおのの未知数がどのような値の場合、どのような治療デザイン(たとえば、「検査を絞って重症者のみを収容する」、「徹底的に検査し、陽性者、免疫獲得者を割り出し、 陽性者を囲い込む」など)が経済的に有効か、あるいは、死者数を少なくするのに有効かなどのシミュレーションを探究した。

Report

(7 results)
  • 2022 Annual Research Report   Final Research Report ( PDF )
  • 2021 Research-status Report
  • 2020 Research-status Report
  • 2019 Annual Research Report
  • 2018 Annual Research Report
  • 2017 Annual Research Report
  • Research Products

    (3 results)

All 2022 2018 2017

All Journal Article (2 results) (of which Peer Reviewed: 2 results) Presentation (1 results) (of which Invited: 1 results)

  • [Journal Article] Groebner bases of toric ideals associated with matroids2022

    • Author(s)
      Ken-ichi Hayase, Takayuki Hibi, Koyo Katsuno, Kazuki Shibata
    • Journal Title

      Acta Math. Vietnam

      Volume: 47 Issue: 4 Pages: 775-779

    • DOI

      10.1007/s40306-021-00468-5

    • Related Report
      2022 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Pfaffian Systems of A-Hypergeometric Equations I, Bases of Twisted Cohomology Groups2017

    • Author(s)
      T.Hibi, K.Nishiyama, N.Takayama
    • Journal Title

      Advances in Mathematics

      Volume: 306 Pages: 303-327

    • DOI

      10.1016/j.aim.2016.10.021

    • Related Report
      2017 Annual Research Report
    • Peer Reviewed
  • [Presentation] グレブナー基底と医薬統計2018

    • Author(s)
      日比孝之
    • Organizer
      第 46 回構造活性相関シンポジウム
    • Related Report
      2018 Annual Research Report
    • Invited

URL: 

Published: 2017-07-21   Modified: 2024-03-26  

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