Skip to main content
Fig. 8 | Journal of Cheminformatics

Fig. 8

From: Binding mode information improves fragment docking

Fig. 8

GRIM rescoring performance versus fragment properties. The reference molecules include both fragments and drug-like molecules (DF). Numbers in red indicate the number of fragments in the interval. The scoring performance is evaluated with the RMSD between the native and the docking poses (GRIM, left). This RMSD is corrected for the increase of the proportion of correct poses in the docking ensemble (GRIM weighted, center). This proportion is evaluated with the RMSD between the native pose and the best docking pose (Best, right). a Non-hydrogen atom count. b Oxygen and nitrogen atom count

Back to article page