A post-docking filter for metalloprotein-ligand complexes: CHELATE predicts metal-binding-group RMSD and keeps only poses that place the metal coordination correctly. Includes the curated dataset, a six-program docking benchmark and trained models.
duartegroup/CHELATE: A post-docking filter for metalloprotein-ligand complexes: CHELATE predicts metal-binding-group RMSD and keeps only poses that place the metal coordination correctly. Includes the curated dataset, a six-program docking benchmark and trained models.
