Multiple regression analysis with optimal molecular descriptors

M. Randic, Subhash C Basak

Research output: Contribution to journalReview article

21 Scopus citations

Abstract

We consider construction of optimal molecular descriptors to be used for multiple regression analysis of several properties of alcohols. The descriptors are obtained by considering shorter paths with variable weight x for carbon-oxygen bond in alcohol. In particular we consider as molecular descriptors paths of length 1, 2 and 3. The multiple regression analysis of the following molecular properties was examined: - log S (S = solubility), CSA (cavity surface area), log P (P = octanol/water partition), and log gamma (gamma = infinite solution activity coefficient). By minimizing the standard error of the regression for each property we found optimal variable weight.

Original languageEnglish (US)
Pages (from-to)1-23
Number of pages23
JournalSAR and QSAR in Environmental Research
Volume11
Issue number1
DOIs
StatePublished - Mar 2000

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