SPLInter Molecular Interaction Prediction Tool on the Open Science Grid
Project Lead: Rob Quick, Open Science Grid, Indiana University
High Throughput Computing, Science Community Tools, UITS Research Technologies
Figure 1. Different perspectives of protein epidermal growth factor receptor (EC 126.96.36.199) (Proto-oncogene c-ErB-1) (Receptor tyrosine-protein kinase erbB-1). The table lists rank-ordered compounds docked to the target, and provides links to external websites for purchasing information. Image courtesy www.biodrugscreen.com.
Small molecule therapeutics, such as the anti-cancer drug Gleevec, work by binding to a specific protein in the body and modulating its function. Cancer researchers work to pinpoint proteins in cancer cells, and find compounds that target those proteins, all in hopes of shutting them down. With the help of the Open Science Grid (OSG) nearly 4 million hours and thousands of compound docking simulations have been delivered to the SPLInter project at the IU School of Medicine. The SPLInter (Structural Protein-Ligand Interactome) project is an online database that predicts interactions of small organic molecules with proteins through structure-based molecular docking and scoring.
The more compounds that are docked and scored, the greater the diversity of the interactome, or the set of molecular interactions in a given cell. This increases the chances of making promising discoveries and speeds the research process from simulation, to ordering, to wet lab testing in a more efficient manner.
The SPLInter project is headed by Samy Meroueh. The OSG effort is headed by Rob Quick. The interactome can be accessed at biodrugscreen.org.