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Fig. 2 | Journal of Cheminformatics

Fig. 2

From: Development and evaluation of two-parameter linear free energy models for the prediction of human skin permeability coefficient of neutral organic chemicals

Fig. 2

Linear regression plot for a Two-Parameter Partitioning Model (PPM), and b GC × GC Model. Upper and lower green lines bound 95% confidence interval around the regression line (dotted black line in the middle). Lower panels show (c) scatterplot obtained by comparing the prediction of \(log K_{p}\) from three models, Zhang model (green triangles), DERMWIN™ (red square) and PPM (purple crosses), with the experimental values (\(n = 175\)). d The result of independent validation of the GC × GC Model obtained by comparing the predictions (green circles) for 52 nonpolar chemicals—which were analyzed on the GC × GC—with the predictions of the Zhang model. Predictions of DERMWIN™ (red squares) also shown for comparative purpose. In the lower panels, the dotted line in the middle shows 1:1 agreement, and upper and lower dotted lines indicate 1:2 agreement between the reference and predicted values

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