Fig. 13.

Relative volume overlap (RVO) calculation. A Example of two very accurate predictions by PUResNet and P2Rank on PDB: 4PX2 [141]. Pocket volumes are calculated with POVME 2.0 [139] and represented by coloured surfaces. These volumes result from the addition of unit-volume spheres on a grid. To obtain the RVO, the intersection of these spheres between predicted and observed site is divided by the number of observed pocket spheres. Both predictions cover the entirety of the observed pocket volume; B GrASP and VN-EGNN predictions of a site on PDB: 2ZOX [145]. The volumes of these predicted sites overlap less with the observed site: RVO = 0.67 for GrASP and RVO = 0.11 for VN-EGNN