2009 Fiscal Year Final Research Report
Three-dimensional structural similarity search of proteins based on Geometrical Fragment Spectra
| Project/Area Number |
19700139
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| Research Category |
Grant-in-Aid for Young Scientists (B)
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| Allocation Type | Single-year Grants |
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| Research Field |
Intelligent informatics
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| Research Institution | Toyohashi University of Technology |
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Principal Investigator |
KATO Hiroaki Toyohashi University of Technology, 工学部, 講師 (30303704)
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| Project Period (FY) |
2007 – 2009
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| Keywords | 分子構造情報処理 / 三次元構造類似性 / 構造活性相関 / 生体生命情報学 / タンパク質モチーフ / 化学グラフ / 構造データマイニング / タンパク質構造分類 |
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| Research Abstract |
In the present work, to describe 3D structural feature of a molecule, Geometrical Fragment Spectra (GFS) method has been proposed. Based on the GFS representation, structure similarity search was carried out for odorant molecules. As a result, the authors successfully found the molecules that have similar odor but quite different topological structure with a query molecule. We also tried to apply the method to structure similarity searching for proteins using a reduced representation of protein structures. The results show that the present approach is quite useful for 3D structural data mining for proteins.
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