Quantitative Structure‐Activity Relationship (QSAR) Analysis Using the Partial Least Squares (PLS) Method: The Binding of Polycyclic Aromatic Hydrocarbons (PAH) to the Rat Liver 2,3,7,8‐Tetrachlorodibenzo‐P‐Dioxin (TCDD) Receptor

Dan Johnels, Mikael Gillner, Bo Nordén, Rune Toftgård, Jan-Ake Gustafsson

Research output: Contribution to journalArticle

11 Scopus citations

Abstract

It is demonstrated that it is possible to obtain quantitative structure‐activity relationships from different molecular descriptors for the binding affinity of ten polycyclic aromatic hydrocarbons (PAH) for the rat liver 2,3,7,8‐tetrachlorodibenzo‐p‐dioxin (TCDD) receptor, by the use of the partial least squares method. The variables used as descriptors range from theoretical and measured electronic properties to simple descriptors of the molecular geometry. A two component model, explaining 85% of the variance of the binding affinity of the ten PAH for the TCDD receptor is obtained when all descriptor variables are included in the analysis. When only molecular geometry descriptors are utilized in the modelling, a one component model explaining 75% of the variance is obtained.

Original languageEnglish (US)
Pages (from-to)83-89
Number of pages7
JournalQuantitative Structure‐Activity Relationships
Volume8
Issue number2
DOIs
StatePublished - Jan 1 1989

Keywords

  • PAH
  • QSAR
  • TCDD receptor

ASJC Scopus subject areas

  • Pharmacology

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