Statistical evaluation of molecular descriptors and quantitative structure-property relationship studies of retinoids.
Various molecular descriptors, including connectivity indices, sums of the intrinsic state values, electrotopological state indices, topological equivalence indices, kappa indices, normalized Bonchev-Trinajstic and Shannon information indices, Wiener and Platt's F numbers and molecular weight, were calculated for 73 retinoids, whose structures and properties were taken from the literature. A novel methodology using statistical analyses (cluster, factor and stepwise regression) in selecting relevant molecular descriptors for quantitative structure-property relationship (QSPR) studies has been developed. The analyses were used in correlating molecular structure with affinity, pharmacokinetic properties and reversed-phase retention of retinoids.
Salo
M
M
Department of Pharmacy, University of Helsinki, Finland.
Sarna
S
S
Vuorela
H
H
D008970:Molecular Weight; D010599:Pharmacokinetics; D012044:Regression Analysis; D012176:Retinoids / Q000737:chemistry*; D013223:Statistics as Topic; D013329:Structure-Activity Relationship
D012176:Retinoids