A comparative QSAR study of SVM and PPR in the correlation of lithium cation basicities

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Title:A comparative QSAR study of SVM and PPR in the correlation of lithium cation basicities
Creators:
Katritzky, Alan R.
Ren, Yueying
Slavov, Svetoslav H.
Karelson, Mati
Journal or Publication Title:
Collection of Czechoslovak Chemical Communications, 74, 1, pp. 217-241
Uncontrolled Keywords:Support vector machines, Multiple linear regression, CODESSA, Quantitative structure-property relationships, Projection pursuit regression, Lithium cation basicity

Abstract

Correlation of gas-phase lithium cation basicities (LCB) of 259 diverse compounds extends the published datasets utilizing multilinear, support vector machine (SVM) and projection pursuit regression (PPR) modeling. The best multiple linear regression (BMLR) method implemented in CODESSA was used to: (i) build multiparameter linear QSPR models and (ii) select set of descriptors for further treatment by the SVM and PPR. The external predictivity and the performance of each of the above methods was estimated and compared to those of the other techniques. The PPR method produced results superior to SVM, which in turn outperformed MLR. The physico-chemical interpretation of each of the descriptors provides new insight into the mechanism of LCB interactions.

Title:A comparative QSAR study of SVM and PPR in the correlation of lithium cation basicities
Creators:
Katritzky, Alan R.
Ren, Yueying
Slavov, Svetoslav H.
Karelson, Mati
Uncontrolled Keywords:Support vector machines, Multiple linear regression, CODESSA, Quantitative structure-property relationships, Projection pursuit regression, Lithium cation basicity
Divisions:Life and Chemical Sciences > Institute of Organic Chemistry and Biochemistry > Collection of Czechoslovak Chemical Communications
Journal or Publication Title:Collection of Czechoslovak Chemical Communications
Volume:74
Number:1
Page Range:pp. 217-241
ISSN:0010-0765
E-ISSN:1212-6950
Publisher:Institute of Organic Chemistry and Biochemistry
Related URLs:
URLURL Type
http://dx.doi.org/10.1135/cccc2008191UNSPECIFIED
ID Code:4095
Item Type:Article
Deposited On:02 Mar 2009 10:29
Last Modified:02 Mar 2009 09:29

Citation

Katritzky, Alan R.; Ren, Yueying; Slavov, Svetoslav H.; Karelson, Mati (2009) A comparative QSAR study of SVM and PPR in the correlation of lithium cation basicities. Collection of Czechoslovak Chemical Communications, 74 (1). pp. 217-241. ISSN 0010-0765

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