Figure 1

Mean performance of the benchmarked descriptor sets in the ACE inhibitors 70–30 validation experiments. The mean is calculated over ten different experiments and the error bars represent the standard deviation. Shown are the R₀²(A) and the RMSE (B). It can be seen that Z-scales (Binned), and ProtFP (PCA3) combined with Z-Scales (Binned) performed the best on this dataset, followed by Z-scales (5). The ProtFP (Feature) descriptor set showed worst performance in this case.