The Development of a Combined Search for a Heterogeneous Chemistry Database

• Main Authors: Lulu Jiang, Yuehong Zhao, Bojun Xu, Hao Wen
• Format: Article
• Language: English
• Published: Ubiquity Press 2015-05-01
• Series: Data Science Journal
• Online Access: http://datascience.codata.org/articles/552

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 CO2 absorbents. The results reveal that this combined search discovers reasonable target molecules within an acceptable time frame.