Figure 5

Model performance per target on the external set for the adenosine receptors dataset. The upper panel corresponds to $R_{0\mathit{\text{ext}}}^2$, while the lower panel to RMSEP_ext. These values were averaged for ten models trained on each subset corresponding to a given target. The best modeled target is the rat adenosine A_2b receptor (AA2BR RAT), while the worst is the rat A₃ receptor (AA3R RAT). In all cases, the mean RMSEP_ext values are below 0.75 p K _i units, indicating that GP modeling can predict compounds bioactivities on subsets corresponding to a given target.