A big data approach to function prediction of metabolites by clustering of structural similarity networks

2017 年度 実施状況報告書

• 研究課題/領域番号: 17K00406
• 研究機関: 奈良先端科学技術大学院大学
• 研究代表者: AMIN MD.ALTAFUL 奈良先端科学技術大学院大学, 情報科学研究科, 准教授 (30379531)
• 研究期間 (年度): 2017-04-01 – 2020-03-31
• キーワード: Metabolomics / Metabolic Network / Metabolite Activity / Systems Biology / Network Clustering

研究実績の概要

Under this project, we collected metabolite activity data and structural information of metabolites from KNApSAcK database and constructed the structural similarity based network of metabolites. Also we developed a network clustering tool called DPClusOST which we will apply for function prediction of metabolites. Based on the research related to this project, we got the six publications during last one year.

現在までの達成度 (区分)

2: おおむね順調に進展している

理由

The research is going on according to plan. We completed data collection and initial steps of the work. Also we developed a software tool called DPClusOST which will be used for function prediction of metabolites. These works resulted in the following publications

I. Nobutaka Wakamatsu, Tsuyoshi Shirai, Ryohei Eguchi, Mohammad Bozlul Karim, Naoaki Ono, Shigehiko Kanaya and Md. Altaf-Ul-Amin, “A Network based Approach to Predict Functions of Metabolites”, International Conference on Metabolomics, 2018, Bangkok (Poster).

II. Mohammad Bozlul Karim, Nobutaka Wakamatsu and Md. Altaf-Ul-Amin, "DPClusOST: A Software Tool for General Purpose Graph Clustering", Journal of Computer Aided Chemistry, Vol. 18, 76-93,(2017).

今後の研究の推進方策

This year we are conducting experiments and preparing the manuscript of a journal paper titled as follows: “An approach to function prediction of metabolites by clustering the 3D-chemical structural similarity based network”. We hope to submit it within next 6 months. After that we will proceed to development of iterative function prediction step and validation of our predictions and eventually will write another journal paper.

研究成果

• [雑誌論文] Metabolite-Content-Guided Prediction of Medicinal/Edible Prop-erties in Plants for Bioprospecting (2018)
  • 著者名/発表者名: Liu, K., Morita, A. H., Kanaya, S., & Atlaf-Ul-Amin, M.
  • 雑誌名: Curr Res Complement Altern Med 巻: 130 ページ: 1-15
  • DOI: 10.29011. CRCAM-130/100030
• [雑誌論文] Metabolomic Studies of Indonesian Jamu Medicines: Prediction of Jamu Efficacy and Identification of Important Metabolites (2017)
  • 著者名/発表者名: Sony Hartono Wijaya, Irmanida Batubara, Takaaki Nishioka, Md. Altaf-Ul-Amin, and Shigehiko Kanaya
  • 雑誌名: Molecular Informatics 巻: 36 ページ: 1-16
  • DOI: 10.1002/minf.201700050
• [雑誌論文] Classification of Alkaloid Compounds Based on Subring Skeleton (SRS) Profiling: On Finding Relationship of Compounds with Metabolic Pathways (2017)
  • 著者名/発表者名: Eguchi, R., Ono, N., Horai, H., Amin, M. A. U., Hirai, A. M., Kawahara, J., ... & Kanaya, S.
  • 雑誌名: Journal of Computer Aided Chemistry 巻: 18 ページ: 58-75
  • DOI: https://doi.org/10.2751/jcac.18.58
• [雑誌論文] DPClusOST: A Software Tool for General Purpose Graph Clustering (2017)
  • 著者名/発表者名: Mohammad Bozlul Karim, Nobutaka Wakamatsu and Md. Altaf-Ul-Amin
  • 雑誌名: Journal of Computer Aided Chemistry 巻: 18 ページ: 76-93
  • DOI: 10.2751/jcac.18.76
• [学会発表] A Network based Approach to Predict Functions of Metabolites (2018)
  • 著者名/発表者名: Md. Altaf-Ul-Amin
  • 学会等名: International Conference on Metabolomics,
  • 国際学会
• [学会発表] Multifaceted analysis of sequence similarity based network of allergens (2018)
  • 著者名/発表者名: Yasue Aoyama
  • 学会等名: International Conference on Computational Mathematics , Physics and It's Applications
  • 国際学会