Graphlet signature-based scoring method to estimate protein-ligand binding affinity.

ABSTRACT: Over the years, various computational methodologies have been developed to understand and quantify receptor-ligand interactions. Protein-ligand interactions can also be explained in the form of a network and its properties. The ligand binding at the protein-active site is stabilized by formation of new interactions like hydrogen bond, hydrophobic and ionic. These non-covalent interactions when considered as links cause non-isomorphic sub-graphs in the residue interaction network. This study aims to investigate the relationship between these induced sub-graphs and ligand activity. Graphlet signature-based analysis of networks has been applied in various biological problems; the focus of this work is to analyse protein-ligand interactions in terms of neighbourhood connectivity and to develop

SUBMITTER: Singh O 

PROVIDER: S-EPMC4448774 | biostudies-literature | 2014 Dec

REPOSITORIES: biostudies-literature