Docking Flexible Cyclic Peptides with AutoDock CrankPep

While a new therapeutic cyclic peptide is approved nearly every year, docking large macrocycles has remained challenging. Here, we present a new version of our peptide docking software AutoDock CrankPep (ADCP), extended to dock peptides cyclized through their backbone and/or sidechain disulfide bonds. We show that within the top 10 solutions, ADCP identifies the proper interactions for 71% of a dataset of 38 complexes, thus making it a useful tool for rational peptide-based drug design.