Table 1.
Data overview.
Table 2.
Best regularization values.
Fig 1.
Exemplary regularization profile.
For each value of the regularization term C, the absolute training and test error averaged over all trials is reported for data set TID 10280. Error bars give the standard deviations. Regularization values are plotted evenly on the x axis, regardless of their magnitude.
Fig 2.
Global regression performance.
Reported are the mean R2 and mean absolute error values for each data set and fingerprint, determined on the test set. Error bars give the standard deviations.
Fig 3.
SAR discontinuity vs. SVR error.
For each data set and fingerprint, the global discontinuity score is plotted against the mean absolute error of the SVR model, determined on the test set. Prediction errors display the tendency to increase with increasing discontinuity scores.
Fig 4.
Observed vs. predicted SAR characteristics.
The observed global (a) continuity and (b) discontinuity score of each data set and fingerprint is plotted against the predicted training set (red) and test set (blue) value (blue and red data points are placed in the fore- and background, respectively).
Fig 5.
Exemplary discontinuity score profile.
For each value of the regularization term C, the discontinuity score resulting from the predicted training and test set potency values is reported for data set TID 280. The black line denotes the observed discontinuity score of the data set. Regularization values are evenly spaced on the horizontal axis, regardless of their magnitude.
Fig 6.
Observed and predicted activity landscapes.
For two representative data sets, observed and predicted 3D activity landscape representations are compared and corresponding continuity and discontinuity scores are reported. Landscape surface elevation correlates with increasing potency. The activity landscape views are represented applying a continuous spectrum from blue to red spanning a potency range of (a) 5 to 10 pKi (TID 100) and (b) 5 to 13 pKi (TID 11). Hence, the positions of the most potent compounds in the landscapes are colored red.