#diffdock — Public Fediverse posts

My favorite molecular #protein-#ligand #docking method, #DiffDock, has been updated! The new DiffDock-L, provides a significant improvement in performance and generalization capacity.

Importantly., this new method comes with the new #DockGen benchmark, aiming to provide better evaluation metrics and help improve #generalization of #ML docking models by accounting for sequence-dissimilar proteins with very similar binding pockets in training/test splits.

https://arxiv.org/abs/2402.18396