Metabolic pathway prediction based on inclusive relation between cyclic substructures
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概要
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Secondary metabolites are highly species-specific and play important roles in the survival of the producing organism within its natural habitat. Systematization of secondary metabolic pathways is necessary to understand species-specific metabolic pathways and to develop new drugs, etc. To attain this, we have made a database system called KNApSAcK, which describes the relationships between metabolites and species. On March 21, 2009, KNApSAcK had 34,852 metabolite entries and 68,819 metabolite-species pair entries. Though the chemical structures of around 50,000 secondary metabolites are known, information on their pathways is very limited. In this work, we have developed an algorithm to predict metabolic pathways on the basis of chemical structures of metabolites by exploiting the information contained in their cyclic substructures. Also, to handle a huge amount of these metabolites and to predict metabolic pathways automatically, we have developed a software tool called MetClassifier. MetClassifier is written in C and uses the OpenGL, GLUT (<a href="http://www.opengl.org/resources/libraries/glut/">http://www.opengl.org/resources/libraries/glut/</a>) and AntTweakBar (<a href="http://www.antisphere.com/Wiki/tools:anttweakbar">http://www.antisphere.com/Wiki/tools:anttweakbar</a>) libraries. MetClassifier can be downloaded from the following URL (<a href="http://kanaya.naist.jp/MetClassifier/">http://kanaya.naist.jp/MetClassifier/</a>).
- 2009-12-25
著者
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TAKAHASHI Hiroki
Graduate School of Information Science, Nara Institute of Science and Technology
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NAKAMURA Kensuke
Graduate School of Information Science, Nara Institute of Science and Technology
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KANAYA Shigehiko
Graduate School of Information Science, Nara Institute of Science and Technology
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ALTAF-UL-AMIN Md.
Graduate School of Information Science, Nara Institute of Science and Technology
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HIRAI Aki
Graduate School of Information Science, Nara Institute of Science and Technology
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Nakamura Kensuke
Graduate School Of Information Sci. Nara Inst. Of Sci. And Technol.
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Hashimoto T
Department Of Biotechnology Graduate School Of Engineering Osaka University
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Nakamura Kensuke
Graduate School Of Information Science Nara Institute Of Science And Technology
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Osada Hiroyuki
Chemical Biology Dep. Riken Advanced Sci. Inst.
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Hirai Aki
Graduate School Of Information Science Nara Institute Of Science And Technology
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Saito Tamio
Chemical Library Management And Informatics Team Advanced Science Institute Riken
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Altaf-ul-amin Md.
Graduate School Of Information Science Nara Institute Of Science And Technology
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Osada Hiroyuki
Chemical Library Management And Informatics Team Advanced Science Institute Riken
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TANAKA Kenichi
Graduate School of Information Science, Nara Institute of Science and Technology
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Altaf‐ul‐amin Md.
Nara Institute Of Science And Technology Graduate School Of Information Science
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Kanaya Shigehiko
Nara Institute Of Science And Technology Graduate School Of Information Science
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Kanaya Shigehiko
Graduate School Of Information Science Nara Institute Of Science And Technology
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Tanaka Ken-ichi
Graduate School Of Information Science Nara Institute Of Science And Technology
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KANAYA Shigehiko
RIKEN Plant Science Center
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Saito Tamio
Chemical Library And Bioprobe Research Group Riken Advanced Science Institute
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Takahashi Hiroki
Graduate School Of Human And Environmental Studies Kyoto University
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Osada Hiroyuki
Chemical Biology Core Facility Chemical Biology Department Riken Advanced Science Institute
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Saito Tamio
Chemical Biology Core Facility Chemical Biology Department Riken Advanced Science Institute
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Tanaka Kenichi
Graduate School of Advanced Sciences of Matter, Hiroshima University, Kagamiyama 1-chome, Higashi-Hiroshima 739-8530, Japan
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Takahashi Hiroki
Graduate School of Biomedical Engineering, Tohoku University, Sendai 980-8579, Japan
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