DiffDock-L

DiffDock-L is a blind pose predictor: given a protein structure and a ligand, it samples ligand placements over the whole surface with a diffusion model and ranks them with a separately trained confidence head. The confidence score correlates with pose correctness, not with binding free energy — DiffDock does not predict whether or how tightly the ligand binds, so for hit triage you still pair it with a scorer (GNINA, MM-GBSA) or with boltz's affinity head. For protein–protein and nucleic-acid co-folding, route to boltz or chai1. Code and weights are MIT (github.com/gcorso/DiffDock).

Running it