XSEDE Support: Revolutionizing the Next-Generation Therapeutic Drug Discovery

Abstract

Drug discovery is a critical but complex and costly endeavor. The rate of approval of new therapeutics by the FDA has been in decline while costs are rising. Increasingly, pharmaceutical companies desire to translate pharmaceutical discovery from academic research in order to decrease risk. Although many researchers have identified very compelling targets, most researchers do not have access to drug discovery resources due to the high cost and complex infrastructure needed to launch a discovery campaign. Long-term objective of this research is to integrate drug interaction simulation software to identify new bioactive molecules and speed drug development with minimum cost and time. This technology is a highly feasible way to rapidly close the therapeutic gap and potentially dramatically improve public health. Initially research was conducted using typical clusters and it took 3 months to perform one run with one conformation of the protein using 1.5 million small molecules. But researchers are interested in working with many proteins with multiple conformations per protein related to entire disease related pathways. At this rate this computational research by itself would take 6 to 7 years of computation on institutional clusters. This resulted in PI applying for the XSEDE allocation with Extended Collaborative Support Services (ECSS) support, which resulted in generation of optimized and scaled the drug interaction workflow on XSEDE supercomputers that reduced computation time for single run from months to 40 minutes using 8000 cores. The results were generated for 5 proteins with 5 conformations with 1.5 million compounds in an afternoon (wall clock time)on Kraken supercomputer which would have taken 5 years of computation on typical cluster. This presentation will discuss about the process from project inception to generating results for publications and proposals for various funding agencies. PI quotes "I thought the computation might not be finished in my life span, this collaboration takes my research to new heights".