title: Statistical evaluation of molecular descriptors and quantitative structure-property relationship studies of retinoids.
abstract: 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.
authors.affiliation: Department of Pharmacy, University of Helsinki, Finland.
authors.forename: M
authors.initials: M
authors.lastname: Salo
authors.forename: S
authors.initials: S
authors.lastname: Sarna
authors.forename: H
authors.initials: H
authors.lastname: Vuorela
mesh_terms: D008970:Molecular Weight; D010599:Pharmacokinetics; D012044:Regression Analysis; D012176:Retinoids / Q000737:chemistry*; D013223:Statistics as Topic; D013329:Structure-Activity Relationship
chemical_list: D012176:Retinoids