Fig. 6

Rescoring performance versus chemical similarity between the fragment and the reference molecule. a GRIM. b ROCS Tv-combo. RMSD is computed between the predicted and native poses of a fragment. Chemical similarity between the docked fragment and the reference molecule is evaluated using ECFP4 Tversky similarity (α = 0.95 on the docking pose and β = 0.05 on the reference). Colors indicate whether rescoring improves (green), worsens (red) or has no effects on pose prediction (grey), as compared to ChemPLP and considering that docking is successful if RMSD < 2 Å)