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CCDC's GOLD Application To Be Integrated into PBS Pro
Grid technology will manage HPC workload in the study of drug candidates binding to proteins - Altair Engineering today announced that it has formed a partnership with the Cambridge Crystallographic Centre (CCDC) to integrate its GOLD molecular docking application into Altair's PBS Professional grid technology. The partnership will ensure PBS Professional's ongoing support of GOLD to manage the high-performance computing (HPC) requirements of this program for calculating docking modes of small molecules into protein binding sites. PBS Professional provides the ability to launch and monitor a variety of jobs, including single GOLD jobs, multiple sequential GOLD jobs using PBS Job Arrays, as well as parallel GOLD jobs leveraging parallel virtual machine (PVM). The CCDC, located on the Chemistry campus of the University of Cambridge in England, is a non-profit, charitable institution whose objectives are the general advancement and promotion of the sciences of chemistry and crystallography. It serves the scientific community through the acquisition, evaluation and dissemination of crystal structure information. GOLD was created as a result of collaboration between the University of Sheffield (England), GlaxoSmithKline PLC and CCDC.
"GOLD is very highly regarded within the molecular modeling community for its accuracy and reliability," said Dr. Stephen Salisbury, CCDC business director. "Integrating it with Altair's PBS Professional will ensure that the application runs at optimal efficiency for our customers who chose PBS Professional as their grid software provider. That is particularly meaningful for scientists in academia and industry who depend on reliable access to great amounts of computing power to complete their research." PBS Professional is an open workload management solution for HPC environments. The software maximizes the utilization of computing resources by intelligently scheduling and managing computational workload in a number of industries. By increasing the efficiency of the hardware and software resources, PBS Professional reduces total cost of ownership and provides true business value to grid computing customers. "Supporting CCDC's GOLD application is precisely the type of work PBS Professional was designed to do," said Michael Humphrey, vice president of Altair's PBS GridWorks business unit. "Pharmaceutical companies have realized that grid computing can be an important source of competitive advantage in drug development and research. Integrating with GOLD is an important step in allowing our life science customers to increase the speed and scope of their research."
"GOLD is very highly regarded within the molecular modeling community for its accuracy and reliability," said Dr. Stephen Salisbury, CCDC business director. "Integrating it with Altair's PBS Professional will ensure that the application runs at optimal efficiency for our customers who chose PBS Professional as their grid software provider. That is particularly meaningful for scientists in academia and industry who depend on reliable access to great amounts of computing power to complete their research." PBS Professional is an open workload management solution for HPC environments. The software maximizes the utilization of computing resources by intelligently scheduling and managing computational workload in a number of industries. By increasing the efficiency of the hardware and software resources, PBS Professional reduces total cost of ownership and provides true business value to grid computing customers. "Supporting CCDC's GOLD application is precisely the type of work PBS Professional was designed to do," said Michael Humphrey, vice president of Altair's PBS GridWorks business unit. "Pharmaceutical companies have realized that grid computing can be an important source of competitive advantage in drug development and research. Integrating with GOLD is an important step in allowing our life science customers to increase the speed and scope of their research."