Interpretation of Quantitative Structure - Property and - Activity Relationships

Alan R. Katritzky, Ruslan Petrukhin, Douglas Tatham, Subhash Basak, Emilio Benfenati, Mati Karelson, Uko Maran

Research output: Contribution to journalArticlepeer-review

110 Scopus citations

Abstract

The potential utility of data reduction methods (e.g. principal component analysis) for the analysis of matrices assembled from the related properties of large sets of compounds is discussed by reference to results obtained from solvent polarity scales, ongoing work on solubilities and sweetness properties, and proposed general treatments of toxicities and gas chromatographic retention indices.

Original languageEnglish (US)
Pages (from-to)679-685
Number of pages7
JournalJournal of chemical information and computer sciences
Volume41
Issue number3
DOIs
StatePublished - Dec 1 2001

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