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.

Comparative evaluation of methods for the prediction of protein–ligand binding sites - Journal of Cheminformatics The accurate identification of protein–ligand binding sites is of critical importance in understanding and modulating protein function. Accordingly, ligand binding site prediction has remained a resea...

Interested in how #P2Rank compares to other #SOTA methods for #predicting protein-ligand #binding #sites? Check my latest paper with @gjbarton.bsky.social now published in Journal of Cheminformatics for that and much more: tinyurl.com/Utges-LBS

Stay tuned for an explaining thread here on @bsky.app!

🚨 New #P2Rank release out! P2Rank can now run #fpocket directly and then re-score predictions with PRANK. Additionally, #ChimeraX is now supported for structure visualisation. Glad to have had my tiny contribution to this feature! And it looks so good!

PDB: 4GQQ @pdbeurope.bsky.social