SDBS構造式Webの試作 -半順序にもとづく化合物ライブラリの表現事例-

渡邊 宏

doi:10.11545/ciqs.2013.0.O2.0

36th Symposium on Chemical Information and Computer Sciences, Tsukuba

DOI https://doi.org/10.11545/ciqs.2013.0.O2.0

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, Japanese Society for Information and Systems in Education (Approaval)

Oral Session

SDBS Structures Web on Trial

-A partial order representation of chemical structures library-

*Hiroshi Watanabe

Author information

Keywords: Spectral Database for Organic Compounds, chemical structure, Chemical Library, substructure, partial order, Hasse diagram

CONFERENCE PROCEEDINGS FREE ACCESS

Pages O2

Details

Abstract

We developed a website SDBS Strucrures Web (http://staff.aist.go.jp/hiroshi-watanabe/ssw/) that presents a library of chemical compounds in Spectral Database for Organic Compounds (SDBS). For designing the website, we tried to apply a simple guiding principle that Hasse diagram for chemical substructure relation. In this paper, we remind the principle and report our case study for a practical database SDBS.

Corresponding author

Register with J-STAGE for free!