Quick Mining of Molecular Graph Using Path Fragment

• Project/Area Number: 21700159
• Research Category: Grant-in-Aid for Young Scientists (B)
• Allocation Type: Single-year Grants
• Research Field: Intelligent informatics
• Research Institution: Kanazawa Technical College
• Principal Investigator: FUJISHIMA Satoshi 金沢工業高等専門学校, 電気電子工学科, 准教授 (10411787)
• Project Period (FY): 2009 – 2011
• Project Status: Completed (Fiscal Year 2011)
• Budget Amount: ¥1,820,000 (Direct Cost: ¥1,400,000、Indirect Cost: ¥420,000); Fiscal Year 2011: ¥520,000 (Direct Cost: ¥400,000、Indirect Cost: ¥120,000); Fiscal Year 2010: ¥650,000 (Direct Cost: ¥500,000、Indirect Cost: ¥150,000); Fiscal Year 2009: ¥650,000 (Direct Cost: ¥500,000、Indirect Cost: ¥150,000)
• Keywords: パスフラグメント / 分子グラフ / 薬物構造データマイニング / 薬物活性クラス / 簡易マイニング / 化学構造データマイニング / 薬理活性クラス / パスフラグメントグループ / 頻度分布

Research Abstract

A quick approach to chemical structure data mining using path fragments ware proposed. The molecular graph of each drug is featured by the path fragments and the frequent path fragments that are specific to individual drug actions were analyzed. We could obtain characteristic fragments for each activity. The applicability of the SVM based on the path fragments for classification of pharmacological activities of drugs was validated.

Research Products

• [Journal Article] The Development of a Knowledge Base for Basic Active Structures : An Example Case of Dopamine Agonists (2010)
  • Author(s): Takashi Okada, Masumi Yamakawa, Norihito Ohmori, Sachio Mori, Hiroshi Horikawa, Taketo Hayashi, Satoshi Fujishima
  • Journal Title: Chemistry Central Journal Volume: Vol.4 Issue: 1
  • DOI: 10.1186/1752-153x-4-1
  • Peer Reviewed
• [Journal Article] The Development of a Knowledge Base for Basic Active Structures : An Example Case of Dopamine Agonists (2010)
  • Author(s): Takashi Okada, Masumi Yamakawa, Norihito Ohmori, Sachio Mori, Hiroshi Horikawa, Taketo Hayashi, Satoshi Fujishima
  • Journal Title: Chemistry Central Journal Vol.4
  • Peer Reviewed
• [Presentation] パスフラグメントを用いた分子構造の構造類似性評価 (2010)
  • Author(s): 南成光,藤島悟志
  • Organizer: 平成21年度北陸地区学生による研究発表会
  • Place of Presentation: 金沢工業大学,石川
  • Year and Date: 2010-03-06
• [Presentation] 薬理活性クラス分類におけるパスフラグメント表現の有用性 (2010)
  • Author(s): 徳野聖児,福野達郎,藤島悟志
  • Organizer: 平成21年度北陸地区学生による研究発表会
  • Place of Presentation: 金沢工業大学,石川
  • Year and Date: 2010-03-06
• [Presentation] 分子グラフの簡易マイニングにおけるパスフラグメント表現の拡張 (2009)
  • Author(s): 加納正章,藤島悟志,高橋由雅
  • Organizer: 第23回人工知能学会全国大会
  • Place of Presentation: サンポートホール高松,香川
  • Year and Date: 2009-06-19
• [Presentation] 分子グラフの簡易マイニングにおけるパスフラグメント表現の拡張 (2009)
  • Author(s): 加納正章, 藤島悟志, 高橋由雅
  • Organizer: 人工知能学会 全国大会
  • Place of Presentation: サンポートホール高松(香川県)
  • Year and Date: 2009-06-19