Figure 2

PCA plot of ACE inhibitor similarity. (A) Shown are the best performing descriptor set in the ACE inhibitor experiment (Z-Scales (Binned)), and (B) the worst performing descriptor set (ProtFP (Feature)). From the plot the reasons for their respective performance becomes apparent as part A of the figure shows a clear distribution in space correlating with the activity (indicated by the color), which is less the case for (B).