Samy Meroueh’s laboratory in the Indiana University School of Medicine has created SPLInter (Structural Protein Ligand Interactome), which predicts the interactions of small organic molecules with thousands of proteins.
Meroueh explains how they created the tool and how they are using the OSG. “So far with Open Science Grid (OSG) we’ve docked thousands of compounds and we’re continually expanding the interactome. More compounds means more diversity, which translates into more chances of finding interesting proteins and discoveries that are promising,” says Meroueh.
Rob Quick, manager of Indiana University’s high-throughput computing group and OSG operations area coordinator said, “When we met with Dr. Meroueh in January, we were looking at a first run that would potentially include 3,900 proteins and 5,000 compounds, totaling 19.5 million docked pairs. This translates to 19.5 million individual, short jobs on OSG.”
Read the iSGTW article: http://www.isgtw.org/feature/virtual-screening-powered-high-throughput-computing