DINC 2.0: A New Protein-Peptide Docking Webserver Using an Incremental Approach.

ABSTRACT: Molecular docking is a standard computational approach to predict binding modes of protein-ligand complexes by exploring alternative orientations and conformations of the ligand (i.e., by exploring ligand flexibility). Docking tools are largely used for virtual screening of small drug-like molecules, but their accuracy and efficiency greatly decays for ligands with more than 10 flexible bonds. This prevents a broader use of these tools to dock larger ligands, such as peptides, which are molecules of growing interest in cancer research. To overcome this limitation, our group has previously proposed a meta-docking strategy, called DINC, to predict binding modes of large ligands. By incrementally docking overlapping fragments of a ligand, DINC allowed predicting binding modes of peptide-based

SUBMITTER: Antunes DA 

PROVIDER: S-EPMC5679007 | biostudies-literature | 2017 Nov

REPOSITORIES: biostudies-literature