Hierarchical Flexible Peptide Docking by Conformer Generation and Ensemble Docking of Peptides

Given the importance of peptide-mediated protein interactions in cellular processes, protein–peptide docking has received increasing attention. Here, we have developed a Hierarchical flexible Peptide Docking approach through fast generation and ensemble docking of peptide conformations, which is referred to as HPepDock. Tested on the LEADS-PEP benchmark data set of 53 diverse complexes with peptides of 3–12 residues, HPepDock performed...