QSPR and QSAR Models Derived with CODESSA Multipurpose Statistical Analysis Software

Mati Karelson, Uko Maran, Yilin Wang, and Alan R. Katritzky

An overview on the development of QSPR/QSAR equations using various descriptor mining techniques and multilinear regression analysis in the framework of program CODESSA (Comprehensive Descriptors for Structural and Statistical Analysis) 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.


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