title: E-state modeling of corticosteroids binding affinity validation of model for small data set.
abstract: Data for 31 steroids binding to the corticosteroid binding globulin (CBG) were modeled using E-state molecular structure descriptors and a kappa shape index. Both E-state and hydrogen E-state descriptors appear in the model in atom-level and atom-type descriptors. A four-variable model is obtained that is statistically satisfactory: r (2) = 0.81, s = 0.51; r (2)(press) = 0.72; s(press) = 0.62. Structure interpretation is given for each variable in the model. A leave-group-out (LGO) approach to model-validation is presented in which each observation is removed from the data set three times in random groups of 20% of the whole data set. The average of the resulting predicted values constitutes consensus predictions for these data for which r (2)(LOO) = 0.70. These collective results support the claim that the E-state model may be useful for prediction of pK binding values for new compounds.
authors.affiliation: Department of Chemistry, Eastern Nazarene College, Quincy, MA 02170, USA.
authors.forename: H H
authors.initials: HH
authors.lastname: Maw
authors.forename: L H
authors.initials: LH
authors.lastname: Hall
mesh_terms: D000305:Adrenal Cortex Hormones / Q000737:chemistry* / Q000378:metabolism*; D016208:Databases, Factual; D006801:Humans; D066298:In Vitro Techniques; D008954:Models, Biological; D011485:Protein Binding; D021281:Quantitative Structure-Activity Relationship; D014156:Transcortin / Q000378:metabolism
chemical_list: D000305:Adrenal Cortex Hormones; D014156:Transcortin