Tang, P., Hui, S. C. and Fong, A. C.M. (2015) A lattice-based approach for chemical structural retrieval. Engineering Applications of Artificial Intelligence, 39, pp. 215-222. (doi: 10.1016/j.engappai.2014.12.006)
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Abstract
Searching for chemica lstructures with similarstructural and functional information of organic chemicals is an important part of the drug discovery process. However, the current chemical structural retrieval methods have focused mainly on finding chemicals with similar structures to the input chemical structural query, and tend to ignore the functional features which are important for determining the chemical property and activity of the chemicals. In this paper, we propose a lattice-based approach for chemical structural retrieval. The proposed lattice-based approach is based on Formal Concept Analysis. It retrieves chemical structures that have functional groups and interactions between functional groups similar to the chemical structural query. The performance of the proposed lattice-based approach is evaluated and its promising performance results have shown that the proposed approach is effective for chemical structural retrieval.
| Item Type: | Articles |
|---|---|
| Status: | Published |
| Refereed: | Yes |
| Glasgow Author(s) Enlighten ID: | Fong, Dr Alvis Cheuk Min |
| Authors: | Tang, P., Hui, S. C., and Fong, A. C.M. |
| Subjects: | Q Science > QA Mathematics > QA75 Electronic computers. Computer science |
| College/School: | College of Science and Engineering > School of Computing Science |
| Journal Name: | Engineering Applications of Artificial Intelligence |
| Journal Abbr.: | EAAI |
| Publisher: | Elsevier |
| ISSN: | 0952-1976 |
| Published Online: | 09 January 2015 |
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