Figure 5: Predicted vs measured activity.
From: Performance of machine-learning scoring functions in structure-based virtual screening
Top 1% of compounds predicted to be active for each target in DUD-E by (A) the Autodock Vina and its native SF (Rp = −0.18); (B) RF-Score-VS v2 trained on horizontally split dataset (Rp = 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.
