Figure 5. Predicted vs measured activity.

Top 1% of compounds predicted to be active for each target in DUD-E by (A) the Autodock Vina and its native SF (R_p = −0.18); (B) RF-Score-VS v2 trained on horizontally split dataset (R_p = 0.56); and (C) RF-Score-VS v2 trained on vertically split dataset (Rp = 0.2). Red points represent decoys (putative inactive compounds), green points – compounds with measured activity. Predicted values for machine-learning SFs are taken from the relevant cross-validation split.