QSPR and QSAR Models Derived Using Large Molecular Descriptor Spaces. A Review of CODESSA Applications

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Title:QSPR and QSAR Models Derived Using Large Molecular Descriptor Spaces. A Review of CODESSA Applications
Creators:
Karelson, Mati
Maran, Uko
Wang, Yilin
Katritzky, Alan R.
Journal or Publication Title:
Collection of Czechoslovak Chemical Communications, 64, 10, pp. 1551-1571
Uncontrolled Keywords:QSAR, Property or activity prediction, QSPR, Molecular descriptors

Abstract

An overview on the development of QSPR/QSAR equations using various descriptor-mining techniques and multilinear regression analysis in the framework of the CODESSA (Comprehensive Descriptors for Structural and Statistical Analysis) program is given. The description of the methodologies applied in CODESSA is followed by the presentation of the QSAR and QSPR models derived for eighteen molecular activities and properties. The properties cover single molecular species, interactions between different molecular species, properties of surfactants, complex properties and properties of polymers. A review with 54 references. <p>

Title:QSPR and QSAR Models Derived Using Large Molecular Descriptor Spaces. A Review of CODESSA Applications
Creators:
Karelson, Mati
Maran, Uko
Wang, Yilin
Katritzky, Alan R.
Uncontrolled Keywords:QSAR, Property or activity prediction, QSPR, Molecular descriptors
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:64
Number:10
Page Range:pp. 1551-1571
ISSN:0010-0765
E-ISSN:1212-6950
Publisher:Institute of Organic Chemistry and Biochemistry
Related URLs:
URLURL Type
http://dx.doi.org/10.1135/cccc19991551UNSPECIFIED
ID Code:1578
Item Type:Article
Deposited On:06 Feb 2009 17:10
Last Modified:06 Feb 2009 16:10

Citation

Karelson, Mati; Maran, Uko; Wang, Yilin; Katritzky, Alan R. (1999) QSPR and QSAR Models Derived Using Large Molecular Descriptor Spaces. A Review of CODESSA Applications. Collection of Czechoslovak Chemical Communications, 64 (10). pp. 1551-1571. ISSN 0010-0765

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