分子物性推算データベース：CPDB　－　分子設計支援システム：MolWorksの開発　－

田島 澄恵; 八木 徹; 長嶋 雲兵

doi:10.11545/ciqs.2006.0.JL3.0

29th Symposium on Chemical Information and Computer Sciences, Niigata

DOI https://doi.org/10.11545/ciqs.2006.0.JL3.0

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)

Keynote Lecture

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

*Sumie Tajima, Toru Yagi, Umpei Nagashima

Author information

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

CONFERENCE PROCEEDINGS FREE ACCESS

Pages JL3

Details

Abstract

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 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.

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