Skip to main content

Table 3 Mean Absolute Error (MAE) and Geometric Mean Fold Error (GMFE) calculated for each combination of input descriptor set and the best regression model for that descriptor set, when predicting log Vss for all compounds in the external set (with 202 compounds)

From: Predicting volume of distribution with decision tree-based regression methods using predicted tissue:plasma partition coefficients

Model Input descriptor set Regression model type MAE GMFE
1 predicted log Kt:p’s and molecular descriptors M5P – regression tree 0.4172 2.61
2 molecular descriptors only (i.e., without predicted log Kt:p’s) Bagging (a set of M5P model trees) 0.3676 2.33
3 descriptor set selected by genetic search-based CFS Bagging (a set of M5P model trees) 0.3609 2.29