Table 3.

Pearson correlations (r_P) on all five datasets between experimental affinities and scores from four scoring functions Plants, MedusaScore, DSX and XScore, of (1) the best pose selected by @TOME, and of (2) the median scores of the four scoring functions, calculated on 20 dockings per ligand on all five datasets

Dataset name	Plants	MedusaScore	DSX	XScore
(1)	rP on predictions for the best pose
Gast	0.042	0.154	0.129	0.060
MMFF	0.063	0.182	0.157	0.082
BDB	0.038	0.111	0.118	0.076
OB3D	0.109	0.180	0.143	0.129
Frog3D	0.022	0.132	0.118	0.040
(2)	rP on predictions over 20 poses
Gast	−0.031	0.204	0.019	0.049
MMFF	−0.025	0.192	0.038	0.054
BDB	−0.019	0.087	0.022	0.059
OB3D	−0.017	0.175	0.008	0.050
Frog3D	−0.048	0.199	0.005	0.036