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Docking Flexible Cyclic Peptides with AutoDock CrankPep.

ABSTRACT: 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 side chain disulfide bonds. We show that within the top 10 solutions, ADCP identifies the proper interactions for 71% of a data set of 38 complexes, thus making it a useful tool for rational peptide-based drug design.

SUBMITTER: Zhang Y

PROVIDER: S-EPMC7737999 | biostudies-literature | 2019 Oct

REPOSITORIES: biostudies-literature

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Docking Flexible Cyclic Peptides with AutoDock CrankPep.

Zhang Yuqi Y Sanner Michel F MF

Journal of chemical theory and computation 20190917 10

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 side chain disulfide bonds. We show that within the top 10 solutions, ADCP identifies the proper interactions for 71% of a data set of 38 complexes, thus making it a useful tool for rational peptide-base ...[more]

PMID: 31505931

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