Interpretation of Quantitative Structure - Property and - Activity Relationships

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

doi:10.1021/ci000134w

Interpretation of Quantitative Structure - Property and - Activity Relationships

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

Natural Resources Research Institute

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121 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 language	English (US)
Pages (from-to)	679-685
Number of pages	7
Journal	Journal of chemical information and computer sciences
Volume	41
Issue number	3
DOIs	https://doi.org/10.1021/ci000134w
State	Published - 2001

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title = "Interpretation of Quantitative Structure - Property and - Activity Relationships",

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.",

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AU - Katritzky, Alan R.

AU - Petrukhin, Ruslan

AU - Tatham, Douglas

AU - Basak, Subhash

AU - Benfenati, Emilio

AU - Karelson, Mati

AU - Maran, Uko

PY - 2001

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Interpretation of Quantitative Structure - Property and - Activity Relationships

Abstract

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