The Development of a Combined Search for a Heterogeneous Chemistry Database

A combined search, which joins a slow molecule structure search with a fast compound property search, results in more accurate search results and has been applied in several chemistry databases. However, the problems of search speed differences and combining the two separate search results are two m...

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Bibliographic Details
Published inData science journal Vol. 14; p. 3
Main Authors Jiang, Lulu, Zhao, Yuehong, Xu, Bojun, Wen, Hao
Format Journal Article
LanguageEnglish
Published Ubiquity Press Ltd 22.05.2015
Ubiquity Press
Subjects
Chemical research
Technology application
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Summary:A combined search, which joins a slow molecule structure search with a fast compound property search, results in more accurate search results and has been applied in several chemistry databases. However, the problems of search speed differences and combining the two separate search results are two major challenges. In this paper, two kinds of search strategies, synchronous search and asynchronous search, are proposed to solve these problems in the heterogeneous structure database and the property database found in ChemDB, a chemistry database owned by the Institute of Process Engineering, CAS. Their advantages and disadvantages under different conditions are discussed in detail. Furthermore, we applied these two searches to ChemDB and used them to screen for potential molecules that can work as CO[sub.2] absorbents. The results reveal that this combined search discovers reasonable target molecules within an acceptable time frame.
ISSN:1683-1470
1683-1470
DOI:10.5334/dsj-2015-003