| Presentation | 2005-01-24 Structure Data Mining of Drugs Using Non-terminal Vertex Graph Hiroto AOKI, Takao OHNO, Yoshimasa TAKAHASHI, |
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| PDF Download Page |  PDF download Page Link |
| Abstract(in Japanese) | (See Japanese page) |
| Abstract(in English) | We propose a basic skeletal feature representation of molecules with a graph called Non-Terminal vertex Graph (NTG) that has no vertices of degree of 1. A software tool for NTG extraction was developed, and it was applied to structural feature analysis of dopamine antagonists that interact with four different types of receptors. The results suggest that the NTG analysis would be effective as an approach to chemical data mining and knowledge discovery on structure-activity relations of the drugs. |
| Keyword(in Japanese) | (See Japanese page) |
| Keyword(in English) | Molecular Graph / Graph Mining / NTG / Molecular Design / Structure Similarity |
| Paper # | KBSE2004-31 |
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| Conference Information | |
| Committee | KBSE |
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| Conference Date | 2005/1/17(1days) |
| Place (in Japanese) | (See Japanese page) |
| Place (in English) | |
| Topics (in Japanese) | (See Japanese page) |
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| Paper Information | |
| Registration To | Knowledge-Based Software Engineering (KBSE) |
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| Language | JPN |
| Title (in Japanese) | (See Japanese page) |
| Sub Title (in Japanese) | (See Japanese page) |
| Title (in English) | Structure Data Mining of Drugs Using Non-terminal Vertex Graph |
| Sub Title (in English) | |
| Keyword(1) | Molecular Graph |
| Keyword(2) | Graph Mining |
| Keyword(3) | NTG |
| Keyword(4) | Molecular Design |
| Keyword(5) | Structure Similarity |
| 1st Author's Name | Hiroto AOKI |
| 1st Author's Affiliation | Department of Knowledge-based Information Engineering, Toyohashi University of Technology() |
| 2nd Author's Name | Takao OHNO |
| 2nd Author's Affiliation | Department of Knowledge-based Information Engineering, Toyohashi University of Technology |
| 3rd Author's Name | Yoshimasa TAKAHASHI |
| 3rd Author's Affiliation | Department of Knowledge-based Information Engineering, Toyohashi University of Technology |
| Date | 2005-01-24 |
| Paper # | KBSE2004-31 |
| Volume (vol) | vol.104 |
| Number (no) | 587 |
| Page | pp.pp.- |
| #Pages | 5 |
| Date of Issue | |