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In silico, in vitro, X-ray crystallography, and integrated strategies for discovering spermidine synthase inhibitors for Chagas disease

Research Project

Project/Area Number 15H02776
Research Category

Grant-in-Aid for Scientific Research (B)

Allocation TypeSingle-year Grants
Section一般
Research Field Life / Health / Medical informatics
Research InstitutionTokyo Institute of Technology

Principal Investigator

SEKIJIMA MASAKAZU  東京工業大学, 科学技術創成研究院, 准教授 (80371053)

Co-Investigator(Kenkyū-buntansha) 秋山 泰  東京工業大学, 情報理工学院, 教授 (30243091)
平山 謙二  長崎大学, 熱帯医学研究所, 教授 (60189868)
Research Collaborator Kita Kiyoshi  
Project Period (FY) 2015-04-01 – 2019-03-31
Project Status Completed (Fiscal Year 2018)
Budget Amount *help
¥15,990,000 (Direct Cost: ¥12,300,000、Indirect Cost: ¥3,690,000)
Fiscal Year 2018: ¥3,640,000 (Direct Cost: ¥2,800,000、Indirect Cost: ¥840,000)
Fiscal Year 2017: ¥3,640,000 (Direct Cost: ¥2,800,000、Indirect Cost: ¥840,000)
Fiscal Year 2016: ¥3,770,000 (Direct Cost: ¥2,900,000、Indirect Cost: ¥870,000)
Fiscal Year 2015: ¥4,940,000 (Direct Cost: ¥3,800,000、Indirect Cost: ¥1,140,000)
Keywordsスマート創薬 / ケモインフォマティクス / バイオインフォマティクス / IT創薬 / スーパーコンピュータ / 顧みられない熱帯病 / SDGs / 機械学習 / 創薬 / コンピュータシミュレーション / スーパーコンピューティング / 分子シミュレーション / 量子化学計算 / ハイパフォーマンス・コンピューティング / in silico創薬 / in vitroアッセイ / 抗寄生原虫治療薬
Outline of Final Research Achievements

Chagas disease results from infection by Trypanosoma cruzi and is a neglected tropical disease (NTD). Although some treatment drugs are available, their use is associated with severe problems, including adverse effects and limited effectiveness during the chronic disease phase. To develop a novel anti-Chagas drug, we virtually screened 4.8 million small molecules against spermidine synthase (SpdSyn) as the target protein using our super computer “TSUBAME2.5” and conducted in vitro enzyme assays to determine the half-maximal inhibitory concentration values. We identified four hit compounds that inhibit T. cruzi SpdSyn (TcSpdSyn) by in silico and in vitro screening. We also determined the TcSpdSyn-hit compound complex structure using X-ray crystallography, which shows that the hit compound binds to the putrescine-binding site and interacts with Asp171 through a salt bridge.

Academic Significance and Societal Importance of the Research Achievements

WHOが焦点を当てているNTDsの17の疾患群は、世界で10億人以上が感染しているとされているが、未だ安価で安全な治療薬を入手できない為に、人々の生命を脅かす健康問題に留まらず、経済活動の足かせ・貧困の原因ともなっている。2015年に採択された持続可能な開発目標(SDGs)における目標3においてNTDsの根絶が掲げられており、本研究はシャーガス病治療薬候補探索を行うことで直接的にSDGsへの貢献っているほか、疾病に関わる標的遺伝子、標的蛋白質と薬化合物候補との相互作用様式、化合物のスクリーニングの実験結果等の公開など、NTDsの根絶に向けての基礎データの開示も積極的に行った。

Report

(5 results)
  • 2018 Annual Research Report   Final Research Report ( PDF )
  • 2017 Annual Research Report
  • 2016 Annual Research Report
  • 2015 Annual Research Report
  • Research Products

    (64 results)

All 2019 2018 2017 2016 2015 Other

All Journal Article (31 results) (of which Int'l Joint Research: 6 results,  Peer Reviewed: 29 results,  Open Access: 20 results,  Acknowledgement Compliant: 1 results) Presentation (30 results) (of which Int'l Joint Research: 2 results,  Invited: 5 results) Book (1 results) Remarks (2 results)

  • [Journal Article] Improved Method of Structure-Based Virtual Screening via Interaction-Energy-Based Learning2019

    • Author(s)
      Yasuo Nobuaki、Sekijima Masakazu
    • Journal Title

      Journal of Chemical Information and Modeling

      Volume: 59 Issue: 3 Pages: 1050-1061

    • DOI

      10.1021/acs.jcim.8b00673

    • Related Report
      2018 Annual Research Report
    • Peer Reviewed / Open Access
  • [Journal Article] NRLMFβ: Beta-distribution-rescored neighborhood regularized logistic matrix factorization for improving the performance of drug?target interaction prediction2019

    • Author(s)
      Ban Tomohiro、Ohue Masahito、Akiyama Yutaka
    • Journal Title

      Biochemistry and Biophysics Reports

      Volume: 18 Pages: 100615-100615

    • DOI

      10.1016/j.bbrep.2019.01.008

    • Related Report
      2018 Annual Research Report
    • Peer Reviewed / Open Access
  • [Journal Article] CoDe-DTI: Collaborative Deep Learning-based Drug-Target Interaction Prediction2018

    • Author(s)
      Yasuo Nobuaki、Nakashima Yusuke、Sekijima Masakazu
    • Journal Title

      Proceedings of 2018 IEEE International Conference on Bioinformatics & Biomedicine

      Volume: - Pages: 792-797

    • DOI

      10.1109/bibm.2018.8621368

    • Related Report
      2018 Annual Research Report
    • Peer Reviewed / Open Access
  • [Journal Article] Predicting Strategies for Lead Optimization via Learning to Rank2018

    • Author(s)
      Yasuo Nobuaki、Watanabe Keisuke、Hara Hideto、Rikimaru Kentaro、Sekijima Masakazu
    • Journal Title

      IPSJ Transactions on Bioinformatics

      Volume: 11 Issue: 0 Pages: 41-47

    • DOI

      10.2197/ipsjtbio.11.41

    • NAID

      130007528710

    • ISSN
      1882-6679
    • Related Report
      2018 Annual Research Report
    • Peer Reviewed / Open Access
  • [Journal Article] Compound property enhancement by virtual compound synthesis2018

    • Author(s)
      Arai Naoki、Yoshikawa Shunsuke、Yasuo Nobuaki、Yoshino Ryunosuke、Sekijima Masakazu
    • Journal Title

      Journal of Bioinformatics and Computational Biology

      Volume: 16 Issue: 03 Pages: 1840016-1840016

    • DOI

      10.1142/s0219720018400164

    • Related Report
      2018 Annual Research Report
    • Peer Reviewed / Open Access
  • [Journal Article] Correction to NMR Biochemical Assay for Oxidosqualene Cyclase: Evaluation of Inhibitor Activities on Trypanosoma cruzi and Human Enzymes2018

    • Author(s)
      Tani Osamu、Akutsu Yukie、Ito Shinji、Suzuki Takayuki、Tateishi Yukihiro、Yamaguchi Tomohiko、Niimi Tatsuya、Namatame Ichiji、Chiba Yasunori、Sakashita Hitoshi、Kubota Tomomi、Yanagi Tetsuo、Mizukami Shusaku、Hirayama Kenji、Furukawa Koji、Yamasaki Kazuhiko
    • Journal Title

      Journal of Medicinal Chemistry

      Volume: 61 Issue: 14 Pages: 6399-6399

    • DOI

      10.1021/acs.jmedchem.8b01017

    • Related Report
      2018 Annual Research Report
    • Peer Reviewed
  • [Journal Article] QEX: target-specific druglikeness filter enhances ligand-based virtual screening2018

    • Author(s)
      Mochizuki Masahiro、Suzuki Shogo D.、Yanagisawa Keisuke、Ohue Masahito、Akiyama Yutaka
    • Journal Title

      Molecular Diversity

      Volume: 23 Issue: 1 Pages: 11-18

    • DOI

      10.1007/s11030-018-9842-3

    • Related Report
      2018 Annual Research Report
    • Peer Reviewed / Open Access
  • [Journal Article] In Silico Prediction of Major Clearance Pathways of Drugs among 9 Routes with Two-Step Support Vector Machines2018

    • Author(s)
      Wakayama Naomi、Toshimoto Kota、Maeda Kazuya、Hotta Shun、Ishida Takashi、Akiyama Yutaka、Sugiyama Yuichi
    • Journal Title

      Pharmaceutical Research

      Volume: 35 Issue: 10 Pages: 1-21

    • DOI

      10.1007/s11095-018-2479-1

    • Related Report
      2018 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Optimization of memory use of fragment extension-based protein-ligand docking with an original fast minimum cost flow algorithm2018

    • Author(s)
      Yanagisawa Keisuke、Komine Shunta、Kubota Rikuto、Ohue Masahito、Akiyama Yutaka
    • Journal Title

      Computational Biology and Chemistry

      Volume: 印刷中 Pages: 399-406

    • DOI

      10.1016/j.compbiolchem.2018.03.013

    • Related Report
      2018 Annual Research Report
    • Peer Reviewed / Open Access
  • [Journal Article] Exploring the selectivity of inhibitor complexes with Bcl-2 and Bcl-XL: A molecular dynamics simulation approach2018

    • Author(s)
      Wakui Naoki、Yoshino Ryunosuke、Yasuo Nobuaki、Ohue Masahito、Sekijima Masakazu
    • Journal Title

      Journal of Molecular Graphics and Modelling

      Volume: 79 Pages: 166-174

    • DOI

      10.1016/j.jmgm.2017.11.011

    • Related Report
      2017 Annual Research Report
    • Peer Reviewed / Open Access
  • [Journal Article] PKRank: a novel learning-to-rank method for ligand-based virtual screening using pairwise kernel and RankSVM2017

    • Author(s)
      Suzuki Shogo D.、Ohue Masahito、Akiyama Yutaka
    • Journal Title

      Artificial Life and Robotics

      Volume: - Issue: 2 Pages: 205-212

    • DOI

      10.1007/s10015-017-0416-8

    • Related Report
      2017 Annual Research Report
    • Peer Reviewed / Open Access
  • [Journal Article] Link Mining for Kernel-Based Compound-Protein Interaction Predictions Using a Chemogenomics Approach2017

    • Author(s)
      Ohue Masahito、Yamazaki Takuro、Ban Tomohiro、Akiyama Yutaka
    • Journal Title

      In Proceedings of the Thirteenth International Conference On Intelligent Computing (ICIC2017) (Lecture Notes in Computer Science)

      Volume: - Pages: 549-558

    • DOI

      10.1007/978-3-319-63312-1_48

    • ISBN
      9783319633114, 9783319633121
    • Related Report
      2017 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Efficient hyperparameter optimization by using Bayesian optimization for drug-target interaction prediction2017

    • Author(s)
      Ban Tomohiro、Ohue Masahito、Akiyama Yutaka
    • Journal Title

      In Proceedings of the 7th IEEE International Conference on Computational Advances in Bio and Medical Sciences (ICCABS 2017)

      Volume: - Pages: 1-8

    • DOI

      10.1109/iccabs.2017.8114299

    • Related Report
      2017 Annual Research Report
    • Peer Reviewed / Open Access
  • [Journal Article] Identification of type I and type II inhibitors of c-Yes kinase using in silico and experimental techniques2017

    • Author(s)
      Ramakrishnan Chandrasekaran、Mary Thangakani Anthony、Velmurugan Devadasan、Anantha Krishnan Dhanabalan、Sekijima Masakazu、Akiyama Yutaka、Gromiha M. Michael
    • Journal Title

      Journal of Biomolecular Structure and Dynamics

      Volume: 36 Issue: 6 Pages: 1566-1576

    • DOI

      10.1080/07391102.2017.1329098

    • Related Report
      2017 Annual Research Report
    • Peer Reviewed / Int'l Joint Research
  • [Journal Article] An iterative compound screening contest method for identifying target protein inhibitors using the tyrosine-protein kinase Yes2017

    • Author(s)
      Shuntaro Chiba, 他30名 (George Chikenji は16番目の著者)
    • Journal Title

      Scientific Reports

      Volume: 7 Issue: 1 Pages: 1-13

    • DOI

      10.1038/s41598-017-10275-4

    • Related Report
      2017 Annual Research Report
    • Peer Reviewed / Open Access / Int'l Joint Research
  • [Journal Article] In silico, in vitro, X-ray crystallography, and integrated strategies for discovering spermidine synthase inhibitors for Chagas disease2017

    • Author(s)
      Yoshino Ryunosuke、Yasuo Nobuaki、Hagiwara Yohsuke、Ishida Takashi、Inaoka Daniel Ken、Amano Yasushi、Tateishi Yukihiro、Ohno Kazuki、Namatame Ichiji、Niimi Tatsuya、Orita Masaya、Kita Kiyoshi、Akiyama Yutaka、Sekijima Masakazu
    • Journal Title

      Scientific Reports

      Volume: 7 Issue: 1 Pages: 1-9

    • DOI

      10.1038/s41598-017-06411-9

    • Related Report
      2017 Annual Research Report
    • Peer Reviewed / Open Access
  • [Journal Article] Spresso: An ultrafast compound pre-screening method based on compound decomposition2017

    • Author(s)
      Keisuke Yanagisawa, Shunta Komine, Shogo D. Suzuki, Masahito Ohue, Takashi Ishida, Yutaka Akiyama
    • Journal Title

      Bioinformatics

      Volume: 印刷中 Issue: 23 Pages: 3836-3843

    • DOI

      10.1093/bioinformatics/btx178

    • Related Report
      2016 Annual Research Report
    • Peer Reviewed / Open Access / Acknowledgement Compliant
  • [Journal Article] Learning-to-rank based compound virtual screening by using pairwise kernel with multiple heterogeneous experimental data2017

    • Author(s)
      Shogo D. Suzuki, Masahito Ohue, Takashi Ishida, Yutaka Akiyama
    • Journal Title

      Proceedings of The 22nd International Symposium on Artificial Life and Robotics (AROB 2017)

      Volume: - Pages: 114-119

    • Related Report
      2016 Annual Research Report
    • Peer Reviewed
  • [Journal Article] High-Throughput Screening and Prediction Model Building for Novel Hemozoin Inhibitors Using Physicochemical Properties. Antimicrob Agents Chemother2017

    • Author(s)
      Huy NT, Chi PL, Nagai J, Dang TN, Mbanefo EC, Ahmed AM, Long NP, Thoa LT, Hung LP, Titouna A, Kamei K, Ueda H, Hirayama K.
    • Journal Title

      Antimicrob Agents Chemother

      Volume: - Issue: 2 Pages: 01607-01616

    • DOI

      10.1128/aac.01607-16

    • Related Report
      2016 Annual Research Report
    • Peer Reviewed / Int'l Joint Research
  • [Journal Article] Tacrolimus prevents murine cerebral malaria. Immunology2017

    • Author(s)
      Bao LQ, Nhi DM, Huy NT, Hamano S, Hirayama K
    • Journal Title

      Immunology

      Volume: 150 Issue: 2 Pages: 155-161

    • DOI

      10.1111/imm.12661

    • Related Report
      2016 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Rigid-Docking Approaches to Explore Protein-Protein Interaction Space2016

    • Author(s)
      Yuri Matsuzaki, Nobuyuki Uchikoga Masahito Ohue, Yutaka Akiyama
    • Journal Title

      Advances in Biochemical Engineering/Biotechnology

      Volume: ー Pages: 1-23

    • DOI

      10.1007/10_2016_41

    • ISBN
      9783319564593, 9783319564609
    • Related Report
      2017 Annual Research Report 2016 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Specificity of broad protein interaction surfaces for proteins with multiple binding partners2016

    • Author(s)
      Nobuyuki Uchikoga, Yuri Matsuzaki, Masahito Ohue, Yutaka Akiyama
    • Journal Title

      Biophysics and Physicobiology

      Volume: 13 Issue: 0 Pages: 105-115

    • DOI

      10.2142/biophysico.13.0_105

    • NAID

      130005165366

    • ISSN
      2189-4779
    • Related Report
      2016 Annual Research Report
    • Peer Reviewed / Open Access
  • [Journal Article] Association between nutritional status and dengue infection: a systematic review and meta-analysis2016

    • Author(s)
      Nguyen Thi Huyen Trang, Nguyen Phuoc Long, Tran Thi Minh Hue, Le Phi Hung, Tran Dinh Trung, Doan Ngoc Dinh, Nguyen Thien Luan, Nguyen Tien Huy, and Kenji Hirayama
    • Journal Title

      BMC Infectious Diseases

      Volume: 16 Issue: 1 Pages: 1-11

    • DOI

      10.1186/s12879-016-1498-y

    • Related Report
      2016 Annual Research Report
    • Peer Reviewed / Open Access / Int'l Joint Research
  • [Journal Article] Open innovation drug discovery : Identification of potential inhibitors based on compound proposal contest2016

    • Author(s)
      関嶋政和
    • Journal Title

      Journal of Information Processing and Management

      Volume: 58 Issue: 12 Pages: 900-907

    • DOI

      10.1241/johokanri.58.900

    • NAID

      130005131231

    • ISSN
      0021-7298, 1347-1597
    • Related Report
      2015 Annual Research Report
    • Open Access
  • [Journal Article] Development of a Support Vector Machine-Based System to Predict Whether a Compound Is a Substrate of a Given Drug Transporter Using Its Chemical Structure2016

    • Author(s)
      Atsushi Ose, Kota Toshimoto, Kazushi Ikeda, Kazuya Maeda, Shuya Yoshida, Fumiyoshi Yamashita, Mitsuru Hashida, Takashi Ishida, Yutaka Akiyama and Yuichi Sugiyama
    • Journal Title

      Journal of Pharmaceuticl Sciences

      Volume: 印刷中

    • Related Report
      2015 Annual Research Report
    • Peer Reviewed
  • [Journal Article] スーパーコンピュータ「京」上でのエクソーム解析パイプラインの開発2016

    • Author(s)
      青山健人、角田将典、松崎由理、石田貴士、秋山泰
    • Journal Title

      情報処理学会論文誌コンピューティングシステム

      Volume: 印刷中

    • NAID

      170000148059

    • Related Report
      2015 Annual Research Report
  • [Journal Article] Proteomic profile of circulating immune complexes in chronic Chagas disease2016

    • Author(s)
      Ohyama K, Tien-Huy N, Haruka Yoshimi, Kishikawa N, Nishizawa JE, Iihoshi N, Roca Y, Avilas C, Gianella A, Lora J, Gutierrez F, Kuroda N and Hirayama K
    • Journal Title

      Parasite Immunology

      Volume: 印刷中

    • NAID

      120006987634

    • Related Report
      2015 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Identification of potential inhibitors based on compound proposal contest: Tyrosine-protein kinase Yes as a target2015

    • Author(s)
      Chiba S, Akiyama Y, Sekijima M.
    • Journal Title

      Scientific Reports

      Volume: 5 Issue: 1 Pages: 1-13

    • DOI

      10.1038/srep17209

    • Related Report
      2015 Annual Research Report
    • Peer Reviewed / Open Access / Int'l Joint Research
  • [Journal Article] 2.Pharmacophore Modeling for Anti-Chagas Drug Design Using the Fragment Molecular Orbital Method2015

    • Author(s)
      Yoshino R, Yasuo N, Inaoka DK, Hagiwara Y, Ohno K, Orita M, Inoue M, Shiba T, Harada S, Honma T, Balogun EO, da Rocha JR, Montanari CA, Kita K, Sekijima M
    • Journal Title

      PLoS One

      Volume: 10 Issue: 5 Pages: 1-15

    • DOI

      10.1371/journal.pone.0125829

    • Related Report
      2015 Annual Research Report
    • Peer Reviewed / Open Access / Int'l Joint Research
  • [Journal Article] Drug Clearance Pathway Prediction Based on Semi-supervised Learning2015

    • Author(s)
      Keisuke Yanagisawa, Takashi Ishida, Yutaka Akiyama
    • Journal Title

      IPSJ Transactions on Bioinformatics

      Volume: 8 Issue: 0 Pages: 21-27

    • DOI

      10.2197/ipsjtbio.8.21

    • NAID

      130005094265

    • ISSN
      1882-6679
    • Related Report
      2015 Annual Research Report
    • Peer Reviewed / Open Access
  • [Journal Article] Faster sequence homology searches by clustering subsequences2015

    • Author(s)
      Shuji Suzuki, Masanori Kakuta, Takashi Ishida, Yutaka Akiyama
    • Journal Title

      Bioinformatics

      Volume: 31 Issue: 8 Pages: 1183-1190

    • DOI

      10.1093/bioinformatics/btu780

    • Description
      【掲載確定】印刷中
    • Related Report
      2015 Annual Research Report
    • Peer Reviewed / Open Access
  • [Presentation] ディープラーニングを用いたタンパク質 - リガンド結合予測手法の開発2019

    • Author(s)
      依田 洸, 安尾信明, 関嶋政和
    • Organizer
      日本薬学会第139年会
    • Related Report
      2018 Annual Research Report
  • [Presentation] Mixed Realityを用いたタンパク質・リガンド立体構造可視化による医薬品設計支援システムの開発2019

    • Author(s)
      小山敦史, 安尾信明, 関嶋政和
    • Organizer
      日本薬学会第139年会
    • Related Report
      2018 Annual Research Report
  • [Presentation] リゾリン脂質の疎水性部は膜受容体結合時にどこに位置するか2019

    • Author(s)
      佐山美紗, 上水明治, 井上飛鳥, 青木淳賢, 関嶋政和, 尾谷優子, 大和田智彦
    • Organizer
      日本薬学会第139年会
    • Related Report
      2018 Annual Research Report
  • [Presentation] A Concept of Automated Lead Optimization Method by Compound Property Enhancement and Learning to Rank2018

    • Author(s)
      N. Yasuo, K. Watanabe, N. Arai,H. Hara, K. Rikimaru, M. Sekijima
    • Organizer
      CBI学会2018年大会
    • Related Report
      2018 Annual Research Report
  • [Presentation] Development of Mixed Reality-based Protein and Ligand Tertiary Structure Visualization System2018

    • Author(s)
      小山 敦史, 安尾 信明, 関嶋 政和
    • Organizer
      CBI学会2018年大会
    • Related Report
      2018 Annual Research Report
  • [Presentation] Mixed Realityを用いた蛋白質・リガンドの三次元可視化による創薬支援システムの開発2018

    • Author(s)
      小山 敦史, 安尾 信明, 関嶋 政和
    • Organizer
      生命医薬情報学連合大会2018年大会(IIBMP2018)
    • Related Report
      2018 Annual Research Report
  • [Presentation] 脂質リガンドの GPCR への結合機構の解明のための誘導体合成と計算科学の融合研究2018

    • Author(s)
      佐山 美紗,井上飛鳥,青木淳賢,広川 貴次,関嶋 政和,尾谷 優子,大和田 智彦
    • Organizer
      日本薬学会第138年会
    • Related Report
      2017 Annual Research Report
  • [Presentation] Web-based systems to build virtual compound libraries with specified direction2018

    • Author(s)
      Nobuaki Yasuo, Naoki Arai, Shunsuke Yoshikawa, Ryunosuke Yoshino, Masakazu Sekijima
    • Organizer
      Biophysical society 62nd annual meeting
    • Related Report
      2017 Annual Research Report
    • Int'l Joint Research
  • [Presentation] Feature extraction by enumerating lasso solutions for predicting plasma protein binding of peptide2018

    • Author(s)
      akashi Tajimi, Naoki Wakui, Masahito Ohue, Yutaka Akiyama
    • Organizer
      The Sixteenth Asia Pacific Bioinformatics Conference (APBC2018)
    • Related Report
      2017 Annual Research Report
    • Int'l Joint Research
  • [Presentation] 中分子IT創薬を加速する薬剤体内動態予測2018

    • Author(s)
      秋山泰
    • Organizer
      第22回オープンバイオ研究会
    • Related Report
      2017 Annual Research Report
  • [Presentation] 標的タンパク質の立体構造を用いたリガンド候補化合物の上限サイズの推定による化合物フィルタリング2017

    • Author(s)
      柳澤渓甫、大上雅史、石田貴士、秋山泰
    • Organizer
      情報処理学会バイオ情報学研究会 2016-BIO-49(6)
    • Place of Presentation
      沖縄科学技術大学院大学
    • Year and Date
      2017-03-23
    • Related Report
      2016 Annual Research Report
  • [Presentation] Mixed Realityによる創薬支援システムの開発と応用2017

    • Author(s)
      坂本亘,関嶋政和
    • Organizer
      第50回情報処理学会バイオ情報学研究会
    • Related Report
      2017 Annual Research Report
  • [Presentation] スマート創薬がAIと共に語りたい明日2017

    • Author(s)
      関嶋政和
    • Organizer
      人工知能学会第104回人工知能基本問題研究会
    • Related Report
      2017 Annual Research Report
    • Invited
  • [Presentation] スーパーコンピューティング、AI、Mixed Ralityによる創薬基盤の開発とスマート創薬への応用」第62回構造生物応用研究会2017

    • Author(s)
      関嶋政和
    • Organizer
      第62回構造生物応用研究会
    • Related Report
      2017 Annual Research Report
    • Invited
  • [Presentation] インシリコスクリーニング技術を用いた抗シャーガス病の治療薬探索2017

    • Author(s)
      吉野 龍ノ介 , 安尾 信明 , 萩原 陽介 , 石田 貴士 , 稲岡 健 , 天野 靖士 , 立石 幸寛 , 大野 一樹 , 生田目 一寿 , 新美 達也 , 折田 正弥 , 北 潔 , 秋山 泰 , 関嶋 政和
    • Organizer
      第52回情報処理学会バイオ情報学研究会
    • Related Report
      2017 Annual Research Report
  • [Presentation] 機械学習を用いた創薬におけるリード化合物最適化経路の予測2017

    • Author(s)
      安尾 信明 , 渡辺 敬介 , 新井 直樹 , 関嶋 政和
    • Organizer
      第50回情報処理学会バイオ情報学研究会
    • Related Report
      2017 Annual Research Report
  • [Presentation] Exploring the selectivity of inhibitor complexes with Bcl-2 and Bcl-XL: a molecular dynamics simulation approach2017

    • Author(s)
      Naoki Wakui, Ryunosuke Yoshino, Nobuaki Yasuo, Masahito Ohue and Masakazu Sekijima
    • Organizer
      第6回生命医薬情報学連合大会(IIBMP 2017)
    • Related Report
      2017 Annual Research Report
  • [Presentation] スマート創薬の為の基盤環境整備と応用2017

    • Author(s)
      関嶋政和
    • Organizer
      第6回生命医薬情報学連合大会(IIBMP 2017)
    • Related Report
      2017 Annual Research Report
    • Invited
  • [Presentation] スマート創薬に期待されるGPUによる高速化2017

    • Author(s)
      関嶋政和
    • Organizer
      CBI 学会2017年大会
    • Related Report
      2017 Annual Research Report
    • Invited
  • [Presentation] スーパーコンピューターと機械学習を用いた中分子創薬支援2017

    • Author(s)
      秋山泰
    • Organizer
      第1回TechPitch
    • Related Report
      2017 Annual Research Report
    • Invited
  • [Presentation] ドッキング構造の機械学習を用いた高精度なバー チャルスクリーニング手法の開発2017

    • Author(s)
      安尾 信明, 関嶋 政和
    • Organizer
      日本薬学会 第137年会
    • Place of Presentation
      仙台国際センター
    • Related Report
      2016 Annual Research Report
  • [Presentation] 機械学習を用いた化合物合成経路の予測2017

    • Author(s)
      渡辺 敬介, 安尾 信明, 新井 直樹, 関嶋 政和
    • Organizer
      日本薬学会 第137年会
    • Place of Presentation
      仙台国際センター
    • Related Report
      2016 Annual Research Report
  • [Presentation] ランク学習を用いた創薬における化合物合成経路予測2017

    • Author(s)
      渡辺敬介,安尾信明,新井直樹,関嶋政和
    • Organizer
      情報処理学会第79回全国大会
    • Place of Presentation
      名古屋大学
    • Related Report
      2016 Annual Research Report
  • [Presentation] Random forestを用いたドッキング構造の学習によるバーチャルスクリーニングのポスト処理2017

    • Author(s)
      安尾信明,関嶋政和
    • Organizer
      情報処理学会第79回全国大会
    • Place of Presentation
      名古屋大学
    • Related Report
      2016 Annual Research Report
  • [Presentation] Mixed Realityを用いたタンパク質構造描画システムの開発2017

    • Author(s)
      坂本 亘,関嶋政和
    • Organizer
      情報処理学会第79回全国大会
    • Place of Presentation
      名古屋大学
    • Related Report
      2016 Annual Research Report
  • [Presentation] Postprocessing protein-ligand docking based on the distance among interaction energy vectors2016

    • Author(s)
      安尾信明,関嶋政和
    • Organizer
      CBI学会2016年大会
    • Place of Presentation
      タワーホール船堀
    • Year and Date
      2016-10-25
    • Related Report
      2016 Annual Research Report
  • [Presentation] Drug repositioning for Chagas disease by docking simulation and in vitro assay2016

    • Author(s)
      吉野龍ノ介, 安尾信明, 黒田浩正, 関嶋政和
    • Organizer
      CBI学会2016年大会
    • Place of Presentation
      タワーホール船堀
    • Year and Date
      2016-10-25
    • Related Report
      2016 Annual Research Report
  • [Presentation] SHAKE法に着目した分子動力学ソフトウェアmyPresto/OmegageneのCPU・GPU混在環境における高速化2016

    • Author(s)
      後藤公太、笠原浩太、大上雅史、中村春木、秋山泰
    • Organizer
      情報処理学会バイオ情報学研究会 2016-BIO-46(17)
    • Place of Presentation
      沖縄科学技術大学院大学
    • Related Report
      2016 Annual Research Report
  • [Presentation] フラグメント分割に基づく超高速化合物プレスクリーニング手法ESPRESSO2016

    • Author(s)
      柳澤渓甫、小峰駿太、鈴木翔吾、大上雅史、石田貴士、秋山泰
    • Organizer
      情報処理学会バイオ情報学研究会 2016-BIO-46(18)
    • Place of Presentation
      沖縄科学技術大学院大学
    • Related Report
      2016 Annual Research Report
  • [Presentation] 活性値情報のグループ化とランク学習による化合物スクリーニング2016

    • Author(s)
      鈴木翔吾、大上雅史、秋山泰
    • Organizer
      情報処理学会バイオ情報学研究会 2016-BIO-46(26)
    • Place of Presentation
      沖縄科学技術大学院大学
    • Related Report
      2016 Annual Research Report
  • [Book] AI導入によるバイオテクノロジーの発展2018

    • Author(s)
      植田充美(監修)
    • Total Pages
      234
    • Publisher
      シーエムシー出版
    • ISBN
      9784781313153
    • Related Report
      2018 Annual Research Report
  • [Remarks] SIEVE-Score

    • URL

      https://github.com/sekijima-lab/SIEVE-Score

    • Related Report
      2018 Annual Research Report
  • [Remarks] CoDe-DTI

    • URL

      https://github.com/sekijima-lab/CoDe-DTI

    • Related Report
      2018 Annual Research Report

URL: 

Published: 2015-04-16   Modified: 2020-03-30  

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