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

Sumie TAJIMAa, Tohru YAGIa, Tomoko FUKUDAb and Umpei NAGASHIMAb*

aBest Systems Inc.
1-1-1 Umezono, Tsukuba, Ibaraki 305-8568, Japan
bGrid Technology Research Center, National Institute of Advanced Industrial Science and Technology
1-1-1 Umezono, Tsukuba, Ibaraki 305-8568, Japan

(Received: March 29, 2005; Accepted for publication: November 10, 2005; Published on Web: February 27, 2006)

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.

Keywords: Property Estimation, Joback Method, Molecular Screening, Property Data Base


Abstract in Japanese

Text in Japanese

PDF file(416kB)


Return