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Development of NMR drug discovery pipeline using database

Research Project

Project/Area Number 15K06970
Research Category

Grant-in-Aid for Scientific Research (C)

Allocation TypeMulti-year Fund
Section一般
Research Field Structural biochemistry
Research InstitutionOsaka University

Principal Investigator

Kobayashi Naohiro  大阪大学, たんぱく質研究所, 特任准教授(常勤) (80272160)

Co-Investigator(Kenkyū-buntansha) 児嶋 長次郎  横浜国立大学, 大学院工学研究院, 教授 (50333563)
Co-Investigator(Renkei-kenkyūsha) HIROAKI Hidekazu  名古屋大学, 創薬科学研究科, 教授 (10336589)
MOTONO Chie  産業技術総合研究所, 創薬分子プロファイリング研究センター, 主任研究員 (80415752)
Project Period (FY) 2015-04-01 – 2018-03-31
Project Status Completed (Fiscal Year 2017)
Budget Amount *help
¥4,940,000 (Direct Cost: ¥3,800,000、Indirect Cost: ¥1,140,000)
Fiscal Year 2017: ¥1,300,000 (Direct Cost: ¥1,000,000、Indirect Cost: ¥300,000)
Fiscal Year 2016: ¥1,820,000 (Direct Cost: ¥1,400,000、Indirect Cost: ¥420,000)
Fiscal Year 2015: ¥1,820,000 (Direct Cost: ¥1,400,000、Indirect Cost: ¥420,000)
Keywords核磁気共鳴法 / データベース / 自動解析 / NMR / ホモロジーモデリング / NMR / モデリング
Outline of Final Research Achievements

The three-dimensional structure encoded in the genome sequence experimentally determined is about 10% of the total, and recently there are tendencies for cases of drug discovery research using a structure prediction model. In this research project, we have constructed a drug discovery support database that links a model structure database that can be a target of nuclear magnetic resonance (NMR) research, which is lined to several external life science databases such as BMRB, a database of NMR experiment data. In the period from FY2016 to FY2017, utilizing a database, we designed an automatic analysis pipeline based on deep learning, and determined the NMR signal assignments and the solution tertiary structure required for drug discovery research using about 25% of NMR data sets. The new technology has sucessfully shortened automatic NMR analysis to about half a day.

Report

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

    (19 results)

All 2017 2016 2015 Other

All Journal Article (7 results) (of which Int'l Joint Research: 3 results,  Peer Reviewed: 7 results,  Open Access: 4 results) Presentation (10 results) (of which Int'l Joint Research: 3 results,  Invited: 3 results) Remarks (2 results)

  • [Journal Article] nmrML: A Community Supported Open Data Standard for the Description, Storage, and Exchange of NMR Data2017

    • Author(s)
      Schober D., Jacob D., W.M., Cruz J.A.、Marcu A.、Grant J.R.、Moing A.、Deborde C.、de Figueiredo L.F.、Haug K.、Rocca-Serra P.、Easton J.、Ebbels T.M. D.、Yokochi M.、Kobayashi N.、... Neumann S.
    • Journal Title

      Analytical Chemistry

      Volume: 90 Issue: 1 Pages: 649-656

    • DOI

      10.1021/acs.analchem.7b02795

    • Related Report
      2017 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Conjugation of two RNA aptamers improves binding affinity to AML1 Runt domain2017

    • Author(s)
      Nomura Yusuke、Yamazaki Kaori、Amano Ryo、Takada Kenta、Nagata Takashi、Kobayashi Naohiro、Tanaka Yoichiro、Fukunaga Junichi、Katahira Masato、Kozu Tomoko、Nakamura Yoshikazu、Haishima Yuji、Torigoe Hidetaka、Sakamoto Taiichi
    • Journal Title

      J Biochem

      Volume: 162 Issue: 6 Pages: 431-436

    • DOI

      10.1093/jb/mvx049

    • NAID

      40021421327

    • Related Report
      2017 Annual Research Report
    • Peer Reviewed / Open Access
  • [Journal Article] Modern Technologies of Solution Nuclear Magnetic Resonance Spectroscopy for Three-dimensional Structure Determination of Proteins Open Avenues for Life Scientists2017

    • Author(s)
      Sugiki Toshihiko、Kobayashi Naohiro、Fujiwara Toshimichi
    • Journal Title

      Computational and Structural Biotechnology Journal

      Volume: 15 Pages: 328-339

    • DOI

      10.1016/j.csbj.2017.04.001

    • Related Report
      2017 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Backbone and side chain assignments of the second RNA-binding domain of Musashi-1 in its free form and in complex with 5-mer RNA2017

    • Author(s)
      Iwaoka Ryo、Nagata Takashi、Tsuda Kengo、Imai Takao、Okano Hideyuki、Kobayashi Naohiro、Katahira Masato
    • Journal Title

      Biomol NMR Assign

      Volume: 11 Issue: 2 Pages: 265-268

    • DOI

      10.1007/s12104-017-9760-9

    • Related Report
      2017 Annual Research Report
    • Peer Reviewed / Open Access
  • [Journal Article] Solution structure of the first RNA recognition motif domain of human spliceosomal protein SF3b49 and its mode of interaction with a SF3b145 fragment2017

    • Author(s)
      Kuwasako, K.
    • Journal Title

      Protein Science

      Volume: 26 Issue: 2 Pages: 280-290

    • DOI

      10.1002/pro.3080

    • Related Report
      2016 Research-status Report
    • Peer Reviewed / Open Access / Int'l Joint Research
  • [Journal Article] OneDep: Unified wwPDB System for Deposition, Biocuration, and Validation of Macromolecular Structures in the PDB Archive.2017

    • Author(s)
      Young JY, Westbrook JD, Feng Z, Sala R, Peisach E, Oldfield TJ, Sen S, Gutmanas A, Armstrong DR, Berrisford JM, Chen L, Chen M, Di Costanzo L, Dimitropoulos D, Gao G, Ghosh S, Gore S, Guranovic V, Hendrickx PM, Hudson BP, Igarashi R, Ikegawa Y, Kobayashi N et al.
    • Journal Title

      Structure

      Volume: 25 Issue: 3 Pages: 536-545

    • DOI

      10.1016/j.str.2017.01.004

    • Related Report
      2016 Research-status Report
    • Peer Reviewed / Int'l Joint Research
  • [Journal Article] Publication of nuclear magnetic resonance experimental data with semantic web technology and the application thereof to biomedical research of proteins2016

    • Author(s)
      Yokochi Masashi, Kobayashi Naohiro, Ulrich Eldon, Kinjo Akira, Iwata Takeshi, Ioannidis Yannis, Livny Miron, Markley John, Nakamura Haruki, Kojima Chojiro, Fujiwara Toshimichi
    • Journal Title

      Journal of Biomedical Semantics

      Volume: 7 Issue: 1 Pages: 1-4

    • DOI

      10.1186/s13326-016-0057-1

    • Related Report
      2016 Research-status Report 2015 Research-status Report
    • Peer Reviewed / Open Access / Int'l Joint Research
  • [Presentation] 人工知能世代のNMRデータベースと解析2017

    • Author(s)
      小林直宏
    • Organizer
      第17回日本蛋白質科学会年会
    • Related Report
      2017 Annual Research Report
    • Invited
  • [Presentation] 深層学習により強化されたNMR立体構造解析2017

    • Author(s)
      小林直宏、永田崇、服部良一、新家粧子、J.M. Wurz, P. Guntert、児嶋長次郎、藤原敏道
    • Organizer
      第56回NMR討論会
    • Related Report
      2017 Annual Research Report
  • [Presentation] Highly automated NMR signal assignments using peak-noise recognition assisted by Deep Neural Networks2017

    • Author(s)
      N. Kobayashi, T. Nagata , C. Kojima and T. Fujiwara
    • Organizer
      Gordon Research Conference
    • Related Report
      2017 Annual Research Report
    • Int'l Joint Research
  • [Presentation] New generation of NMR analysis assisted by Deep Learning and highly sophisticated Web-tools developed by PDBj-BMRB2016

    • Author(s)
      小林直宏
    • Organizer
      第54回生物物理学会年会
    • Place of Presentation
      つくば国際会議場(茨城県、つくば市)
    • Year and Date
      2016-11-25
    • Related Report
      2016 Research-status Report
    • Invited
  • [Presentation] 深層学習に支援されたNMRシグナルの自動解析2016

    • Author(s)
      小林直宏、服部良一、永田崇、児嶋長次郎、藤原敏道
    • Organizer
      第55回NMR討論会
    • Place of Presentation
      広島国際会議場(広島県、広島市)
    • Year and Date
      2016-11-16
    • Related Report
      2016 Research-status Report
  • [Presentation] 高度化された生体高分子NMRデータベース2016

    • Author(s)
      小林直宏、横地政史、岩田武史、児嶋長次郎、藤原敏道
    • Organizer
      トーゴーの日シンポジウム2016
    • Place of Presentation
      東京大学弥生講堂(東京都、文京区)
    • Year and Date
      2016-10-05
    • Related Report
      2016 Research-status Report
  • [Presentation] New library system in MagRO for automated analysis of NMR data on biomacromolecules2016

    • Author(s)
      N. Kobayashi, M. Yokochi, T. Iwata , J.L. Markley , E.L. Ulrich ,E. Schmidtc , P. Guntertc, Y. Hattori, C. Kojima and T. Fujiwara
    • Organizer
      ICMRBS 2016
    • Place of Presentation
      国立京都国際会館(京都府、左京区)
    • Year and Date
      2016-08-21
    • Related Report
      2016 Research-status Report
    • Int'l Joint Research
  • [Presentation] 統合化されたNMRデータベースの蛋白質研究への有効利用2016

    • Author(s)
      小林直宏
    • Organizer
      第16回日本蛋白質科学会年会
    • Place of Presentation
      福岡国際会議場(福岡県、福岡市)
    • Year and Date
      2016-06-07
    • Related Report
      2016 Research-status Report
    • Invited
  • [Presentation] NMRデータベースBioMagResBankの統合的拡張と公開2015

    • Author(s)
      小林直宏、横地政史、岩田武史、本野千恵、廣明秀一、児嶋長次郎、藤原敏道
    • Organizer
      第54回NMR討論会
    • Place of Presentation
      千葉工業大学, 千葉県習志野市
    • Year and Date
      2015-11-06
    • Related Report
      2015 Research-status Report
  • [Presentation] New strategy for high-throughput NMR analysis using the NMR database BMRB and tools for automated NMR analysis, MagRO, FLYA and CYANA2015

    • Author(s)
      Naohiro Kobayashi, Masashi Yokochi, Takeshi Iwata, Bikash Ranjan Sahoo, Takashi Nagata, John L. Markley, Eldon L. Ulrich, Elena Schmidt, Peter Guentert, Chojiro Kojima and Toshimichi Fujiwara
    • Organizer
      International Society of Magnetic Resonance 2016
    • Place of Presentation
      CELAP, Shanghai, China
    • Year and Date
      2015-08-16
    • Related Report
      2015 Research-status Report
    • Int'l Joint Research
  • [Remarks] Multiple Protein Model Search

    • URL

      http://bmrbdep.pdbj.org/en/mpm_search.html

    • Related Report
      2017 Annual Research Report 2016 Research-status Report
  • [Remarks] Multiple Protein Model Search

    • URL

      http://bmrbdep.pdbj.org/en/mp_search.html

    • Related Report
      2015 Research-status Report

URL: 

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

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