Computed Property Data Base: CPDB- Development of an Integrated Software Tool for Molecular Design: MolWorks

We have started to develop Computed Property Data Base: CPDB. A part of the CPDB has been opened to the public at RIO-DB (Research Information Database) of the National Institute of Advanced Industrial Science and Technology, Tsukuba from January 2005. (http://www.aist.go.jp/RIODB/hrmsdb/index.html)...

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Bibliographic Details
Published in:Journal of Computer Chemistry, Japan Japan, 2006, Vol.5(1), pp.23-28
Main Authors: TAJIMA, Sumie, YAGI, Tohru, FUKUDA, Tomoko, NAGASHIMA, Umpei
Format: Article
Language:eng ; jpn
Subjects:
Joback Method
Molecular Screening
Property Data Base
Property Estimation
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Summary:We have started to develop Computed Property Data Base: CPDB. A part of the CPDB has been opened to the public at RIO-DB (Research Information Database) of the National Institute of Advanced Industrial Science and Technology, Tsukuba from January 2005. (http://www.aist.go.jp/RIODB/hrmsdb/index.html) Thirteen molecular properties (Table 1) of 258,907 molecules were stored in CPDB. All of the properties are estimated using mainly the Joback method which is implemented in an Integrated Software Tool for Molecular Design: MolWorks. It is possible to retrieve not only molecular property of input but also molecules which have inputted properties. CPDB is an attempt to develop a system for efficient molecular screening using estimated molecular property.
ISSN:1347-1767
1347-3824
DOI:10.2477/jccj.5.23