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| - E-State Modeling of Corticosteroids Binding AffinityValidation of Model for Small DataSet
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| - Data for 31 steroids binding to the corticosteroid binding globulin (CBG) were modeled using E-statemolecular structure descriptors and a kappa shape index. Both E-state and hydrogen E-state descriptorsappear in the model in atom-level and atom-type descriptors. A four-variable model is obtained that isstatistically satisfactory: r2 = 0.81, s = 0.51; r2press = 0.72; spress = 0.62. Structure interpretation is givenfor each variable in the model. A leave-group-out (LGO) approach to model-validation is presented in whicheach 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 whichr2LOO = 0.70. These collective results support the claim that the E-state model may be useful for predictionof pK binding values for new compounds.
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