Interpretation of quantitative structure-property and -activity relationships.
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.
Katritzky
A R
AR
Department of Chemistry, Tartu University, 2 Jakobi Street, Tartu EE51014, Estonia. katritzky@chem.ufl.edu
Petrukhin
R
R
Tatham
D
D
Basak
S
S
Benfenati
E
E
Karelson
M
M
Maran
U
U
D055598:Chemical Phenomena; D002627:Chemistry, Physical; D002849:Chromatography, Gas; D015233:Models, Statistical; D021281:Quantitative Structure-Activity Relationship; D012995:Solubility; D013649:Taste