Peptide ligands tend to be larger than typical organic macrocyclic structures, resulting in a very large number of active torsions. Specialized software with ad-hoc protocols such as AutoDock CrankPep 38 may be better suited to this task. However, given the relevance of cyclized peptides to drug design, several clinically relevant conformationally constrained peptides are presented Updated 04/14/2022 here as case studies, discussing the performance when docking such extra challenging structures. Details on the PDB structures used are available in Table .