Structure Bioinformatics Gateway with Airavata
TimeTuesday, July 246:30pm - 8:30pm
DescriptionContinuing technological advances in genome sequencing lead to the accumulation of raw genomic data, which awaits function annotation. Considering the vast number of biological sequences, high-throughput computational methods are presently the only practical strategy to infer the molecular functions of gene products. The resulting knowledge is invaluable to modern medical research including systems biology, an emerging discipline holding a significant promise to develop new treatments for complex diseases. A comprehensive, structure-based function annotation of large biological datasets requires not only high-performance machines, but also increasingly complicated bioinformatics software pipelines. These requirements may be difficult to meet by small labs and research groups, who could tremendously benefit from applying the latest structure bioinformatics tools in their projects. On that account, as part of a collaboration between the Computational Systems Biology Group at Louisiana State University and the Science Gateways Research Center at Indiana University, we are building a user-friendly science gateway to state-of-the-art bioinformatics software. We employ the Apache Airavata framework to manage, execute, and monitor applications on two LSU’s clusters, SuperMike-II and SuperMIC. Our gateway currently supports eThread, a meta-threading approach to model protein structures from raw sequence data, as well as eFindSite, a template-based method to detect drug-binding sites in protein structures and to conduct drug virtual screening. We plan to significantly expand the repertoire of software available through the Science Gateway to include the modeling of protein-protein interactions, molecular synthesis, as well as the prediction of side-effects and toxicity of drug candidates.