APPLICATION OF MULTIVARIATE IMAGE ANALYSIS IN QSPR STUDY OF pKa OF VARIOUS ACIDS BY PRINCIPAL COMPONENTS-LEAST SQUARES SUPPORT VECTOR MACHINE

A new implemented quantitative structure-property relationships (QSPR) method, whose descriptors achieved from bidimensional images, was suggested for the predicting of acidity constant (pKa) of various acid. The resulted descriptors were subjected to principal component analysis (PCA) and the most...

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Autores principales:	VEYSEH,SOMAYEH, HAMZEHALI,HAMIDEH, NIAZI,ALI, GHASEMI,JAHAN B
Lenguaje:	English
Publicado:	Sociedad Chilena de Química 2015
Materias:	QSPR PC-LSSVM Multivariate image analysis Acidity constant
Acceso en línea:	http://www.scielo.cl/scielo.php?script=sci_arttext&pid=S0717-97072015000300001
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spelling	oai:scielo:S0717-970720150003000012015-12-04APPLICATION OF MULTIVARIATE IMAGE ANALYSIS IN QSPR STUDY OF pKa OF VARIOUS ACIDS BY PRINCIPAL COMPONENTS-LEAST SQUARES SUPPORT VECTOR MACHINEVEYSEH,SOMAYEHHAMZEHALI,HAMIDEHNIAZI,ALIGHASEMI,JAHAN B QSPR PC-LSSVM Multivariate image analysis Acidity constant A new implemented quantitative structure-property relationships (QSPR) method, whose descriptors achieved from bidimensional images, was suggested for the predicting of acidity constant (pKa) of various acid. The resulted descriptors were subjected to principal component analysis (PCA) and the most significant principal components (PCs) were extracted. Multivariate image analysis applied to QSPR modeling was done by means of principal component-least squares support vector machine (PC-LSSVM) methods. The resulted model showed high prediction ability with root mean square error of prediction of 0.0195 for PC-LSSVM.info:eu-repo/semantics/openAccessSociedad Chilena de QuímicaJournal of the Chilean Chemical Society v.60 n.3 20152015-09-01text/htmlhttp://www.scielo.cl/scielo.php?script=sci_arttext&pid=S0717-97072015000300001en10.4067/S0717-97072015000300001
institution	Scielo Chile
collection	Scielo Chile
language	English
topic	QSPR PC-LSSVM Multivariate image analysis Acidity constant
spellingShingle	QSPR PC-LSSVM Multivariate image analysis Acidity constant VEYSEH,SOMAYEH HAMZEHALI,HAMIDEH NIAZI,ALI GHASEMI,JAHAN B APPLICATION OF MULTIVARIATE IMAGE ANALYSIS IN QSPR STUDY OF pKa OF VARIOUS ACIDS BY PRINCIPAL COMPONENTS-LEAST SQUARES SUPPORT VECTOR MACHINE
description	A new implemented quantitative structure-property relationships (QSPR) method, whose descriptors achieved from bidimensional images, was suggested for the predicting of acidity constant (pKa) of various acid. The resulted descriptors were subjected to principal component analysis (PCA) and the most significant principal components (PCs) were extracted. Multivariate image analysis applied to QSPR modeling was done by means of principal component-least squares support vector machine (PC-LSSVM) methods. The resulted model showed high prediction ability with root mean square error of prediction of 0.0195 for PC-LSSVM.
author	VEYSEH,SOMAYEH HAMZEHALI,HAMIDEH NIAZI,ALI GHASEMI,JAHAN B
author_facet	VEYSEH,SOMAYEH HAMZEHALI,HAMIDEH NIAZI,ALI GHASEMI,JAHAN B
author_sort	VEYSEH,SOMAYEH
title	APPLICATION OF MULTIVARIATE IMAGE ANALYSIS IN QSPR STUDY OF pKa OF VARIOUS ACIDS BY PRINCIPAL COMPONENTS-LEAST SQUARES SUPPORT VECTOR MACHINE
title_short	APPLICATION OF MULTIVARIATE IMAGE ANALYSIS IN QSPR STUDY OF pKa OF VARIOUS ACIDS BY PRINCIPAL COMPONENTS-LEAST SQUARES SUPPORT VECTOR MACHINE
title_full	APPLICATION OF MULTIVARIATE IMAGE ANALYSIS IN QSPR STUDY OF pKa OF VARIOUS ACIDS BY PRINCIPAL COMPONENTS-LEAST SQUARES SUPPORT VECTOR MACHINE
title_fullStr	APPLICATION OF MULTIVARIATE IMAGE ANALYSIS IN QSPR STUDY OF pKa OF VARIOUS ACIDS BY PRINCIPAL COMPONENTS-LEAST SQUARES SUPPORT VECTOR MACHINE
title_full_unstemmed	APPLICATION OF MULTIVARIATE IMAGE ANALYSIS IN QSPR STUDY OF pKa OF VARIOUS ACIDS BY PRINCIPAL COMPONENTS-LEAST SQUARES SUPPORT VECTOR MACHINE
title_sort	application of multivariate image analysis in qspr study of pka of various acids by principal components-least squares support vector machine
publisher	Sociedad Chilena de Química
publishDate	2015
url	http://www.scielo.cl/scielo.php?script=sci_arttext&pid=S0717-97072015000300001
work_keys_str_mv	AT veysehsomayeh applicationofmultivariateimageanalysisinqsprstudyofpkaofvariousacidsbyprincipalcomponentsleastsquaressupportvectormachine AT hamzehalihamideh applicationofmultivariateimageanalysisinqsprstudyofpkaofvariousacidsbyprincipalcomponentsleastsquaressupportvectormachine AT niaziali applicationofmultivariateimageanalysisinqsprstudyofpkaofvariousacidsbyprincipalcomponentsleastsquaressupportvectormachine AT ghasemijahanb applicationofmultivariateimageanalysisinqsprstudyofpkaofvariousacidsbyprincipalcomponentsleastsquaressupportvectormachine
_version_	1718445537614626816

APPLICATION OF MULTIVARIATE IMAGE ANALYSIS IN QSPR STUDY OF pKa OF VARIOUS ACIDS BY PRINCIPAL COMPONENTS-LEAST SQUARES SUPPORT VECTOR MACHINE

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