Where do you turn if you are a researcher who needs to quickly identify drug candidates for diseases ranging from obesity to tuberculosis to leishmaniasis, a tropical disease caused by the bite of a sand fly? You turn to the DrugDiscovery@TACC portal, which is currently helping more than 100 researchers worldwide model, simulate and generate data that is laying the foundation for new medicines. Thus far, more than seven million hours of computational work has been completed and dozens of drug leads have been found.
“Expanding our current portal into a freely-available, full-service center for drug discovery and optimization would be even more valuable than what currently exists,” said Stan Watowich, one of the portal originators and associate professor in the Department of Biochemistry & Molecular Biology at The University of Texas Medical Branch in Galveston.
The Watowich Laboratory and the Texas Advanced Computing Center (TACC) at The University of Texas at Austin have been collaborating on the portal since 2013. Steve Mock, a portal developer, and John Fonner, a life sciences researcher worked directly with Watowich and his team to redevelop the portal. They did this on top of TACC’s Agave Science-as-a-Service (SCaaS) platform to be more user friendly and to take advantage of the Lonestar 4 high performance supercomputer.
“With TACC’s help, the user experience instantly became more robust, easier to negotiate, and much quicker to get your job submitted and completed,” Watowich said. Making a new therapeutic drug available to those who need it is a long process that ends with extensive clinical trials, according to Fonner. Getting to clinical trials, however, is dependent on finding and optimizing an effective drug candidate that binds strongly to the relevant biological target.
“The drug discovery portal lets researchers start with the biological target that is important to them and computationally test out hundreds of thousands of potential drug candidates using the physics of molecular interactions to find the best ones. From there, it is up to the researcher to pick which candidates to further optimize and test experimentally,” he said.
Fonner continued: “By increasing the visual and analytics capabilities of the site, researchers will be able to explore their results through an interactive platform that can very quickly convey important binding information, allowing them to make decisions on which promising compounds to study further.”
“It’s immensely satisfying to be a part of developing a tool that puts the complexity of the drug screening workflow and the power of TACC’s supercomputers into the hands of researchers looking to help combat disease. This simple web interface democratizes access to a drug discovery pipeline previously unavailable to most people,” said Mock.
User data will move to Lonestar 5 in late 2015 and researchers will experience more power, speed, and overall capability. With 50 percent more cores than Lonestar4 and about four times the performance, users will get their drug discovery calculations done that much quicker. The new Cray XC40 supercomputer, which contains more than 30,000 Intel® Xeon® processing cores from the E5-2600 v3 product family, will provide a peak performance of 1.25 petaflops, and TACC expects the system to be in high demand.
See full article at: https://www.tacc.utexas.edu/-/drugdiscovery-tacc-portal-helps-researchers-worldwide-with-drug-therapeutics
Source: Texas Advanced Computing Center