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Docking Flexible Cyclic Peptides with AutoDock CrankPep
preprintsubmitted on 02.07.2019, 15:18 and posted on 03.07.2019, 18:23 by Yuqi Zhang, Michel Sanner
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.
Read the published paper
in Journal of Chemical Theory and Computation