We used #POVME to calculate #pocket #volume and used the output to compare pocket #shapes.

#PUResNet, #GrASP and #P2Rank present volume overlaps >60%, whilst VN-EGNN and IF-SitePred present lower ones.

This is because they do not provide #pocket #residues and they had to be #estimated.

A good #example is PDB: 4Z9M of the mitochondrial human creatine kinase S-type. The protein presents a #cavity where #ADP binds. VN-EGNN, IF-SitePred and PUResNet correctly predict this site.

However, #VN-EGNN and #IF-SitePred return 7 and 33 (redundant) predictions, whilst #PUResNet just one.