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| Content Provider | World Health Organization (WHO)-Global Index Medicus |
|---|---|
| Author | Hemmateenejad, Bahram Shamsipur, Mojtaba Zare-Shahabadi, Vali Akhond, Morteza |
| Description | Country affiliation: Iran Author Affiliation: Hemmateenejad B ( Department of Chemistry, Shiraz University, Shiraz, Iran. hemmatb@sums.ac.ir) |
| Abstract | The classification and regression trees (CART) possess the advantage of being able to handle large data sets and yield readily interpretable models. A conventional method of building a regression tree is recursive partitioning, which results in a good but not optimal tree. Ant colony system (ACS), which is a meta-heuristic algorithm and derived from the observation of real ants, can be used to overcome this problem. The purpose of this study was to explore the use of CART and its combination with ACS for modeling of melting points of a large variety of chemical compounds. Genetic algorithm (GA) operators (e.g., cross averring and mutation operators) were combined with ACS algorithm to select the best solution model. In addition, at each terminal node of the resulted tree, variable selection was done by ACS-GA algorithm to build an appropriate partial least squares (PLS) model. To test the ability of the resulted tree, a set of approximately 4173 structures and their melting points were used (3000 compounds as training set and 1173 as validation set). Further, an external test set containing of 277 drugs was used to validate the prediction ability of the tree. Comparison of the results obtained from both trees showed that the tree constructed by ACS-GA algorithm performs better than that produced by recursive partitioning procedure. |
| File Format | HTM / HTML |
| ISSN | 00032670 |
| Issue Number | 1-2 |
| Volume Number | 704 |
| e-ISSN | 18734324 |
| Journal | Analytica Chimica Acta |
| Language | English |
| Publisher | Elsevier |
| Publisher Date | 2011-10-17 |
| Publisher Place | Netherlands |
| Access Restriction | One Nation One Subscription (ONOS) |
| Subject Keyword | Discipline Analytical Discipline Chemistry Chemistry, Analytic Statistics & Numerical Data Laboratory Chemicals Analysis Models, Chemical Models, Statistical Algorithms Animals Ants Genetics Least-squares Analysis Phase Transition Quantitative Structure-activity Relationship Journal Article |
| Content Type | Text |
| Resource Type | Article |
| Subject | Spectroscopy Environmental Chemistry Analytical Chemistry Biochemistry |
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