Knowledge base construction of motif chemical structures causing various bioactivities

2008 Fiscal Year Final Research Report

• Project/Area Number: 18200010
• Research Category: Grant-in-Aid for Scientific Research (A)
• Allocation Type: Single-year Grants
• Section: 一般
• Research Field: Intelligent informatics
• Research Institution: Kwansei Gakuin University
• Principal Investigator: OKADA Takashi Kwansei Gakuin University, 理工学部, 教授 (00103135)
• Co-Investigator(Kenkyū-buntansha): TAKAHASHI Yoshimasa 豊橋技術科学大学, 工学部, 教授 (00144212)
• Co-Investigator(Renkei-kenkyūsha): WASHIO Takashi 大阪大学, 産業科学研究所, 教授 (00192815) ; FUJISHIMA Satoshi 豊橋技術科学大学, 工学部, 助教 (10411787)
• Project Period (FY): 2006 – 2008
• Keywords: 知識発見 / データマイニング

Research Abstract

生理活性化合物の特徴的な構造をBAS (Basic Active Structure)と名付け,GPCR活性を中心とする多くの活性群から発掘することに成功した.活性の種類としてはopamine, 5-HT, adrenaline, adenosine, histamine, benzodiazepine, endothelinに関するagonist, antagonistならびにラットの血液毒性からの結果を,知識ベースBASiC (BASs in Chemicals)としてInternet上に公開した(http://www.dm-lab.ws/BASiC/).さらに,マイニングを効率的に遂行するために, BAS精錬システムを始め,多くのソフトウェア群を開発することができた.

Research Products

• [Journal Article] SVMを用いた薬物多重活性クラスの分類学習と予測 (2008)
  • Author(s): 高橋由雅, 河合健太郎
  • Journal Title: 生物工学会誌 第86巻第12号 Pages: 589-592
• [Journal Article] A Fast Method to Mine Frequent Subsequences from Graph Sequence Data (2008)
  • Author(s): Akihiro Inokuchi, Takashi Washio
  • Journal Title: Proc. of the 2008 Eighth IEEE International Conference on Data Mining (ICDM2008), IEEE Computer Society Pages: 303-312
  • Peer Reviewed
• [Journal Article] Predictive Activity Profiling of Drugs by Topological Fragment -Spectra- Based Support Vector Machines (2008)
  • Author(s): Kentaro Kawai, Satoshi Fuiishima, Yoshimasa Takahashi
  • Journal Title: Journal of Chemical Information and Modeling, ACS Vol.48, No.6 Pages: 1152-1160
  • Peer Reviewed
• [Journal Article] Pharmacophore Refinement in the Chemical Structure Space (2008)
  • Author(s): Satoshi Fujishima, Yoshimasa Takahashi, Takashi Okada
  • Journal Title: The Journal of Computer Chemistry, Japan, SCCJ Vol.7, No.2 Pages: 63-70
  • Peer Reviewed
• [Journal Article] Pharmacophore Knowledge Refinement Method in the Chemical Structure Space (2007)
  • Author(s): Satoshi Fuiishima, Yoshimasa Takahashi, Takashi Okada
  • Journal Title: The proceedings of The Tenth International Conferenceon Discovery Science, Springer-Verlag LNCS4755 Pages: 243-247
  • Peer Reviewed
• [Journal Article] A Correlation-Based Approach to Attribute Selection in Chemical Graph Mining (2007)
  • Author(s): Takashi OKADA
  • Journal Title: New Frontiers in Artificial Intelligence, JSAI2003 and JSAI2004 Conferences and Workshops, Springer-Verlag LNCS3609 Pages: 517-526
  • Peer Reviewed
• [Journal Article] Pattern Discovery from Graph -Structured Data -A Data Mining Perspective (2007)
  • Author(s): Hiroshi Motoda
  • Journal Title: New Trends in Applied Artificial Intelligence, SpringerVerlag LNCS4570 Pages: 12-22
  • Peer Reviewed
• [Journal Article] Extended Study of the Classification of Dopamine Receptor Agonists and Antagonists using a TFS-based Support Vector Machine (2007)
  • Author(s): Satoshi Fujishima, Yoshimasa Takahashi, Katsumi Nishikoori, Hiroaki Kato, Takashi Okada
  • Journal Title: New Generation Computing, Ohmusha, Ltd. And Springer Vol.25, No.3 Pages: 203-212
  • Peer Reviewed
• [Journal Article] A Classification Method Based on Subspace Clustering and Association Rules (2007)
  • Author(s): Takashi Washio, Koutarou Nakanishi, Hiroshi Motoda
  • Journal Title: New Generation Computing, Ohmusha, Ltd. And Springer Vol.25 Pages: 235-245
  • Peer Reviewed
• [Journal Article] データマイニングの基礎と医薬への応用 (2007)
  • Author(s): Takashi OKADA
  • Journal Title: Introduction to Data Miningand its Application to Pharmaceauticals, FARUMASHIA, The Pharmaceutical Society of Japan Vol.43, No.22 Pages: 133-138
• [Journal Article] Constructing Decision Trees for Graph-Structured Data by Chunkingless Graph - Based Induction (2006)
  • Author(s): Phu Chien Nguyen, Kouzou Ohara, Akira Mogi, Hiroshi Motoda, Takashi Washio
  • Journal Title: Proceedings of loth Pacific - Asia Conference (PAKDD2006), Advances in Knowledge Discovery and Data Mining, Springer LNAI3918 Pages: 390-399
  • Peer Reviewed
• [Journal Article] Mutagenicity Risk Analysis by Using Class Association Rules (2006)
  • Author(s): Takashi Washio
  • Journal Title: Post-Proceedings of Joint JSAI 2005 Workshop, New Frontiers in Artificial Intelligence, Springer-Verlag LNAI4012 Pages: 436-445
  • Peer Reviewed
• [Journal Article] Graph Clustering Based on Structural Similarity of Fragments (2006)
  • Author(s): T. Yoshida, R. Shoda, H. Motoda
  • Journal Title: Proceedings of the International Workshop on Federation over the Web, Springer-Verlag LNAI3847 Pages: 97-114
  • Peer Reviewed
• [Presentation] カスケードモデルからの少数ルール群選択による高性能分類器の構築 (2009)
  • Author(s): 大村隆晴, 中野優, 岡田孝
  • Organizer: 人工知能学会第9回データマイニングと統計数理研究会
  • Place of Presentation: メルパルク京都
  • Year and Date: 2009-03-03
• [Presentation] Pruning Strategies Based on the Upper Bound of Information Gain for Discriminative Subgraph Mining (2008)
  • Author(s): K. Ohara, M. Hara, K. Takabayashi, H. Motoda, Takashi Washio
  • Organizer: The 2008 Pacific Rim Knowledge Acquisition Workshop, in The Tenth Pacific Rim International Conference on Aれificial Intelligence
  • Place of Presentation: Ta Quang Buu Hbary, Hanoi University of Technology, Vietnam
  • Year and Date: 2008-12-16
• [Presentation] Isomorphism Identification by Using Graph Spectra and Its application to Graph Mining (2008)
  • Author(s): Kouzou Ohara, Takashi Washio
  • Organizer: 4th World Conference of the IASC (International Assocration for Statistical Computinng)
  • Place of Presentation: PACIFIC CONVENTION PLAZA YOKOHAMA
  • Year and Date: 2008-12-06
• [Presentation] ペイジアンネットワークによる化学物質の毒性発現評価システムの構築 (2008)
  • Author(s): 山口一歩, 岡田孝, 櫻谷祐企, 林真, 山添康
  • Organizer: 人工知能学会第72回人工知能基本問題研究会(SIG-FPAI)
  • Place of Presentation: 電気通信大学(東京)
  • Year and Date: 2008-11-08
• [Presentation] Human-computer collaborative recognition of the structure activity relationship (2008)
  • Author(s): Takashi OKADA
  • Organizer: The 8th China-Japan Joint Symposium on Drug Design and Development
  • Place of Presentation: 神戸国際会議場
  • Year and Date: 2008-11-04
• [Presentation] Application of the TFS-Based Support Vector Machines to iirsilico Screening Strategy (2008)
  • Author(s): Kentaro kawai, Yoshimasa Takahashi
  • Organizer: The 8th China-Japan Joint Symposium on Drug Design and Development
  • Place of Presentation: 神戸国際会議場
  • Year and Date: 2008-11-03
• [Presentation] Analysis of Twenty-eight day Repeated Dose Toxicity TestData in Rats Using Cascade Model (2008)
  • Author(s): Norihito Ohmori, Sachio Mori, Hiroshi Horikawa, Masumi Yamakawa, Takashi Okada, Yuki Sakuradani, Makoto Hayashi
  • Organizer: 第36回構造活性相関シンポジウム
  • Place of Presentation: 神戸国際会議場
  • Year and Date: 2008-11-02
• [Presentation] Toxicity Evaluation System for Chemical Compounds Based on Bayesian Net (2008)
  • Author(s): Kazuho YAMAGUCHI, Takashi OKADA, Yuki SAKURADANI, Makoto HAYASHI, Yasushi YAMAZOE
  • Organizer: 第36回構造活性相関シンポジウム
  • Place of Presentation: 神戸国際会議場
  • Year and Date: 2008-11-02
• [Presentation] Development of a Software Tool for Pharmacological Activity Prediction by using Collective SVM Models (2008)
  • Author(s): 藤島悟志, 河合健太郎, 高橋由雅
  • Organizer: 第36回構造活性相関シンポジウム
  • Place of Presentation: 神戸国際会議場
  • Year and Date: 2008-11-02
• [Presentation] Gomputational Identification of Antihyoertensive Drugs and their Types of Actionfrom Chemical Database Using TFS-Based Support Vector Machines (2008)
  • Author(s): Kentaro Kawai, Yoshimasa Takahashi
  • Organizer: The 17th European Symposium on Quantitative Structure-Activity Relationships & Omics Technologies and Systems Biology (Euro-QSAR2008)
  • Place of Presentation: Uppsala Concert & CongressHall, Uppsala, Sweden
  • Year and Date: 2008-09-23
• [Presentation] Quick Mining for Molecular Graphs Based on Path Fragments Labeled by Hetero Atoms and Its Application to Structure-Activity Study (2008)
  • Author(s): Satoshi Fujishima, Yoshimasa Takahashi
  • Organizer: The 17th Eurcpean Symposium on Quantitative Structure-Activity Relationships & Pmics Technologies and Systems Biology (Euro-QSAR2008)
  • Place of Presentation: Uppsala Concert & CongressHall, Uppsala, Sweden
  • Year and Date: 2008-09-23
• [Presentation] Making a structure-activity dictionary based on non-terminal vertex graph (NTG) (2008)
  • Author(s): Yoshimasa Takahashi, Kazusa Noto, Ryo Kuribayashi
  • Organizer: Eighth International Conference on Mathematical Chemistry & Fifth Indo-US Workshop on Mathematical Chemistry
  • Place of Presentation: Campus of the University of Minnesota Duluth (UMD), Duluth, Minnesota, USA
  • Year and Date: 2008-06-25
• [Presentation] Application of Molecular-Similarity Networks for Chemoinformatics Research (2008)
  • Author(s): Zsolt Lepp, Chunfei Huang, Takashi Okada
  • Organizer: Strasbourg Summer School on Chemoinformatics : CheminfoS3
  • Place of Presentation: VVFObernai, France
  • Year and Date: 2008-06-24
• [Presentation] ヘテロ原子に注目したパスフラグメントによる分子グラフの簡易マイニング (2008)
  • Author(s): 藤島悟志, 高橋由雅, 岡田孝
  • Organizer: 第6回データマイニングと統計数理研究会(SIG-DMSM)
  • Place of Presentation: 大阪大学中ノ島センター
  • Year and Date: 2008-02-29
• [Presentation] グラフ系列からの頻出変化パターンの高速列挙法 (2008)
  • Author(s): 猪口明博, 鷲星隆
  • Organizer: 第6回データマイニングと統計数理研究会(SIG-DMSM)
  • Place of Presentation: 大阪大学中ノ島センター
  • Year and Date: 2008-02-28
• [Presentation] 色素増感太陽電池における高効率色素構造の発見 (2007)
  • Author(s): 松本直久, 大森紀人, 岡田孝, 井上照久, 柴垣晃一郎
  • Organizer: 第30回情報化学討論会
  • Place of Presentation: 京都大学百周年時計台記念館
  • Year and Date: 2007-11-15
• [Presentation] モチーフ構造適合度マップの構築 (2007)
  • Author(s): 大村隆晴, 岡田孝, 藤島悟志
  • Organizer: SAR2007第35回構造活性相関シンポジウム
  • Place of Presentation: 京都大学百周年時計台記念館
  • Year and Date: 2007-11-15
• [Presentation] セロトニンアンタゴニストの基本的活性構造抽出 (2007)
  • Author(s): 大森紀人, 森幸雄, 堀川袷志, 山川眞透, 岡田孝
  • Organizer: SAR2007第35回構造活性相関シンポジウム
  • Place of Presentation: 京都大学百周年時計台記念館
  • Year and Date: 2007-11-15
• [Presentation] ドーパミンアンタゴニストの基本的活性構造抽出 (2007)
  • Author(s): 大森紀人, 森幸雄, 堀川袷志, 山川眞透, 岡田孝
  • Organizer: SAR2007第35回構造活性相関シンポジウム
  • Place of Presentation: 京都大学百周年時計台記念館
  • Year and Date: 2007-11-15
• [Presentation] 活性構造知識ベース構築とそのソフトウェア基盤 (2007)
  • Author(s): 大森紀人, 藤島悟志, 森幸雄, 堀川袷志, 山川眞透
  • Organizer: SAR2007第35回構造活性相関シンポジウム
  • Place of Presentation: 京都大学百周年時計台記念館
  • Year and Date: 2007-11-15
• [Presentation] 100クラスSVMによる薬物の活性クラス分類 (2007)
  • Author(s): 河合健太郎, 藤島悟志, 高橋由雅
  • Organizer: SAR2007第35回構造活性相関シンポジウム
  • Place of Presentation: 京都大学百周年時計台記念館
  • Year and Date: 2007-11-15
• [Presentation] カスケードモデルによる特徴的ルール導出 : 一般化と高速化(Fast computation of generalized characteristic rules in the cascade model) (2007)
  • Author(s): Yu Nakano, Takashi Okada
  • Organizer: The International Workshop on Data-Mining and Statistical Science(DMSS2007)
  • Place of Presentation: 統計数理研究所(東京)
  • Year and Date: 2007-10-06
• [Presentation] Constructing Protein Networks Based on Molecular Fragments of Pharmacologically Active Ligands (2007)
  • Author(s): Zsolt Lepp, Chunfei Hunang, Takashi Okada
  • Organizer: CBI学会2007年大会~量子化学・計算化学から生命へ
  • Place of Presentation: 広島大学(東広島キャンパス)
  • Year and Date: 2007-10-03
• [Presentation] Phrmacophore Identification by Data Milling (2007)
  • Author(s): Takashi Okada, Masumi Yamakawa, Satoshi Fuiishima, Norito Ohmori
  • Organizer: Fourth International Symposium on Computational Methods in Toxicology and Pharmacology Integrating Internet Resources (CMTPI-2007)
  • Place of Presentation: Moscow, Russia
  • Year and Date: 2007-09-05
• [Presentation] ヘテロ原子に注目したパスフラグメントによる化学構造データマイニング (2007)
  • Author(s): 藤島悟志, 高橋由雅, 岡田孝
  • Organizer: 2007年度人工知能学会全国大会(第21回)
  • Place of Presentation: ワールドコンベンションセンターサミット, 宮崎
  • Year and Date: 2007-06-22
• [Book] 21世紀の統計科学-自然・生物・健康の統計科学-グラフマイニングとその統計的モデリング-の応用第10章 (2008)
  • Author(s): 国友直人, 山本拓(監修), 小西貞則, 国友直人(編), 鷲星隆, 他(共著)
  • Total Pages: 358(291-314)
  • Publisher: 東京大学出版会
• [Book] パターン認識と機械学習 下(C.M.Bishop : Pattern Recognition and Machine Learningの日本語訳) (2008)
  • Author(s): 元田浩, 栗田多喜夫, 樋口知之, 松本裕治, 村田昇(監訳)
  • Total Pages: 433
  • Publisher: Springerジャパン
• [Book] パターン認識と機械学習 上(C.M.Bishop : Pattern Recognition and Machine Learningの日本語訳) (2007)
  • Author(s): 元田浩, 栗田多喜夫, 樋口知之, 松本裕治, 村田昇(監訳)
  • Total Pages: 349
  • Publisher: Springerジャパン
• [Book] Computational Methods of Feature Selection (Chapman & Hall/crc Data Mining and Knowledge Discovery Series) (2007)
  • Author(s): Liu, Huan, Hiroshi Motoda (Ed)
  • Total Pages: 440
  • Publisher: Chapman & Hall
• [Book] Advanced Engineering Informatics, Issue3, Vol.21, Special Issue: Applications eligible for data mining (2007)
  • Author(s): J. C. Kunz, I. F. C. Smith, T. Tomiyama (Ed.), Takashi Washio(Special Issue Editor)
  • Total Pages: 101(241-242)
  • Publisher: Elsevier, Ltd.
• [Book] Mining from Chemical Graphs, Chap. 14, PartIII APPLICATIONS : Mining from Chemical Graphs (2006)
  • Author(s): D. J. Cook, L. B. Holder (Ed.), Takashi Qkada (Chap. 14, PartIII APPLICATIONS, Ed)
  • Total Pages: 480(347-379)
  • Publisher: Wiley-nterscience A John Wiley & Sons, Inc.
• [Remarks] BASiC知識ベース : 以下のURLで公開された知識ベースが本研究成果の中核をなすものである
  • URL: http://www.dm-lab.ws/BASiC/