A Novel Scoring Based Distributed Protein Docking Application to Improve Enrichment.

ABSTRACT: Molecular docking is a computational technique which predicts the binding energy and the preferred binding mode of a ligand to a protein target. Virtual screening is a tool which uses docking to investigate large chemical libraries to identify ligands that bind favorably to a protein target. We have developed a novel scoring based distributed protein docking application to improve enrichment in virtual screening. The application addresses the issue of time and cost of screening in contrast to conventional systematic parallel virtual screening methods in two ways. Firstly, it automates the process of creating and launching multiple independent dockings on a high performance computing cluster. Secondly, it uses a Nȧi̇ve Bayes scoring function to calculate binding energy of un-docked ligands

SUBMITTER: Pradeep P 

PROVIDER: S-EPMC4784258 | biostudies-literature | 2015 Nov-Dec

REPOSITORIES: biostudies-literature