Protease Inhibitors in View of Peptide Substrate Databases.

ABSTRACT: Protease substrate profiling has nowadays almost become a routine task for experimentalists, and the knowledge on protease peptide substrates is easily accessible via the MEROPS database. We present a shape-based virtual screening workflow using vROCS that applies the information about the specificity of the proteases to find new small-molecule inhibitors. Peptide substrate sequences for three to four substrate positions of each substrate from the MEROPS database were used to build the training set. Two-dimensional substrate sequences were converted to three-dimensional conformations through mutation of a template peptide substrate. The vROCS query was built from single amino acid queries for each substrate position considering the relative frequencies of the amino acids. The peptide-subst

SUBMITTER: Waldner BJ 

PROVIDER: S-EPMC4926231 | biostudies-literature | 2016 Jun

REPOSITORIES: biostudies-literature