有機化合物の三次元構造とにおいの相関に関する研究

川上 奈々; 加藤 博明; 阿部 英次

doi:10.11545/ciqs.2005.0.JP08.0

28th Symposium on Chemical Information and Computer Sciences, Osaka

DOI https://doi.org/10.11545/ciqs.2005.0.JP08.0

Conference information

Host: Division of Chemical Information and Computer Science, The Chemical Society of Japan

Co-host: The Pharmaceutical Society of Japan, Japan Society for Bioscience, Biotechnology, and Agrochemistry, The Japan Society for Analytical Chemistry, Society of Computer Chemistry, Japan, Graduate School of Pharmaceutical Sciences, Osaka University, Japanese Society for Information and Systems in Education (Approaval)

Poster Session

A Study on Three-Dimensional Structure-Odor Relationship of Organic Compounds

*Nana Kawakami, Hiroaki Kato, Hidetsugu Abe

Author information

Keywords: database, structure-odor relationship, common substructure searching, 3-D fragment, SVM

CONFERENCE PROCEEDINGS FREE ACCESS

Pages JP08

Details

Abstract

We have investigated structure-odor relationships of various organic compounds on the assumption that plural substructures of a compound cause the specific odor of it. For this research, a structure-odor database (OSDB) has been constructed. It contains the chemical structure, several physicochemical parameters, and the odor descriptions of over 3,000 organic compounds. In the present work, the 3D structural information of the compounds are generated by CORINA and stored into the OSDB. Three-dimensional structural features that appear in a particular odor category were found by FragSearch program. Then, we tried to classify compounds into some odor categories by the Support Vector Machine tool using the structural fragments as descriptor. The result suggests that the present approach is successfully classified several odor categories.

Corresponding author

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