Source:http://linkedlifedata.com/resource/pubmed/id/17870538
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rdf:type | |
lifeskim:mentions | |
pubmed:issue |
24
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pubmed:dateCreated |
2007-10-22
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pubmed:abstractText |
In this work some chemometrics methods were applied for modeling and prediction of the induction of apoptosis by 4-aryl-4-H-chromenes with descriptors calculated from the molecular structure alone. The genetic algorithm (GA) and stepwise multiple linear regression methods were used to select descriptors which are responsible for the apoptosis-inducing activity of these compounds. Then support vector machine (SVM), artificial neural network (ANN), and multiple linear regression (MLR) were utilized to construct the nonlinear and linear quantitative structure-activity relationship models. The obtained results using SVM were compared with ANN and MLR; it revealed that the GA-SVM model was much better than other models. The root-mean-square errors of the training set and the test set for GA-SVM model are 0.181, 0.241 and the correlation coefficients were 0.950, 0.924, respectively, and the obtained statistical parameters of cross validation test on GA-SVM model were Q(2)=0.71 and SRESS=0.345 which revealed the reliability of this model. The results were also compared with previous published model and indicate the superiority of the present GA-SVM model.
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pubmed:language |
eng
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pubmed:journal | |
pubmed:citationSubset |
IM
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pubmed:chemical | |
pubmed:status |
MEDLINE
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pubmed:month |
Dec
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pubmed:issn |
1464-3391
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pubmed:author | |
pubmed:issnType |
Electronic
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pubmed:day |
15
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pubmed:volume |
15
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pubmed:owner |
NLM
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pubmed:authorsComplete |
Y
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pubmed:pagination |
7746-54
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pubmed:meshHeading |
pubmed-meshheading:17870538-Algorithms,
pubmed-meshheading:17870538-Apoptosis,
pubmed-meshheading:17870538-Benzopyrans,
pubmed-meshheading:17870538-Models, Biological,
pubmed-meshheading:17870538-Models, Molecular,
pubmed-meshheading:17870538-Molecular Structure,
pubmed-meshheading:17870538-Pattern Recognition, Automated,
pubmed-meshheading:17870538-Quantitative Structure-Activity Relationship
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pubmed:year |
2007
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pubmed:articleTitle |
A novel QSAR model for prediction of apoptosis-inducing activity of 4-aryl-4-H-chromenes based on support vector machine.
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pubmed:affiliation |
Department of Chemistry, Mazandaran University, Babolsar, Iran.
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pubmed:publicationType |
Journal Article
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