A PLS analysis was performed to correlate the minimum binding energies for each ligand from the CaverDock calculations with the molecular descriptors of the docked ligands. Binding energies calculated for all six states of the s-glycoprotein were considered simultaneously using a single PLS model. The initial model, PLS-1, used 1326 independent variables and consisted of four principal components collectively explaining 87% of the variation in the data. The correlation coefficient (R 2 = 0.87) and cross-validated correlation coefficient (Q 2 = 0.87) of this model are identical, suggesting excellent predictive power. To simplify the model, the variable selection was performed. Specifically, independent variables were selected based on their position in the loadings plot and variable importance in the projection (VIP) plot.