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...
| Main Authors: | , , , |
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| Format: | Article |
| Language: | English |
| Published: |
Ubiquity Press
2015-05-01
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| Series: | Data Science Journal |
| Online Access: | http://datascience.codata.org/articles/552 |
| _version_ | 1818963147884593152 |
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| author | Lulu Jiang Yuehong Zhao Bojun Xu Hao Wen |
| author_facet | Lulu Jiang Yuehong Zhao Bojun Xu Hao Wen |
| author_sort | Lulu Jiang |
| collection | DOAJ |
| description | 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. |
| first_indexed | 2024-12-20T12:40:36Z |
| format | Article |
| id | doaj.art-79af6d60b8b847aeacaea0cc995325e3 |
| institution | Directory Open Access Journal |
| issn | 1683-1470 |
| language | English |
| last_indexed | 2024-12-20T12:40:36Z |
| publishDate | 2015-05-01 |
| publisher | Ubiquity Press |
| record_format | Article |
| series | Data Science Journal |
| spelling | doaj.art-79af6d60b8b847aeacaea0cc995325e32022-12-21T19:40:29ZengUbiquity PressData Science Journal1683-14702015-05-011410.5334/dsj-2015-003569The Development of a Combined Search for a Heterogeneous Chemistry DatabaseLulu Jiang0Yuehong Zhao1Bojun Xu2Hao Wen3State Key Laboratory of Multiphase Complex Systems, Institute of Process Engineering, Chinese Academy of Sciences, Beijing 100190 University of the Chinese Academy of Science, Beijing 100049State Key Laboratory of Multiphase Complex Systems, Institute of Process Engineering, Chinese Academy of Sciences, Beijing 100190State Key Laboratory of Multiphase Complex Systems, Institute of Process Engineering, Chinese Academy of Sciences, Beijing 100190State Key Laboratory of Multiphase Complex Systems, Institute of Process Engineering, Chinese Academy of Sciences, Beijing 100190A 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.http://datascience.codata.org/articles/552 |
| spellingShingle | Lulu Jiang Yuehong Zhao Bojun Xu Hao Wen The Development of a Combined Search for a Heterogeneous Chemistry Database Data Science Journal |
| title | The Development of a Combined Search for a Heterogeneous Chemistry Database |
| title_full | The Development of a Combined Search for a Heterogeneous Chemistry Database |
| title_fullStr | The Development of a Combined Search for a Heterogeneous Chemistry Database |
| title_full_unstemmed | The Development of a Combined Search for a Heterogeneous Chemistry Database |
| title_short | The Development of a Combined Search for a Heterogeneous Chemistry Database |
| title_sort | development of a combined search for a heterogeneous chemistry database |
| url | http://datascience.codata.org/articles/552 |
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