TORONTO, April 24 /PRNewswire/ - SimBioSys, a leader in the field of rational drug discovery software, today announced it has exploited parallel computer architecture to dramatically speed up the process of virtual screening and docking. This advance positively impacts the speed by which scientists can perform virtual screening calculations.
Through porting and optimization of SimBioSys' eHiTS software on the IBM(R) BladeCenter(R) QS2 based on the multi-core Cell Broadband Engine (Cell/B.E.) processor, the new "eHiTS Lightning" software application has demonstrated accelerated throughput of up to 30x faster than the application running on a traditional processor configuration. With this improvement in performance, much larger libraries of chemical compounds can be screened in a comparable time, or alternatively, the algorithms can be applied to generate results with higher accuracy in a more manageable timeframe than previously available.
"Our decision to support our eHiTS software on the Cell Broadband Engine was driven by the enormous gains in throughput that the processor could deliver," said Zsolt Zsoldos, chief technology officer, SimBioSys. "With a well-defined commercial marketplace supporting the innovations and extensions to the chip technology, it was clear the Cell/B.E. processor has longevity and a product roadmap to sustain our own needs to innovate. eHiTS Lightning running on a single Cell/B.E processor will provide throughput equivalent to a cluster of about thirty 2GHz Intel chips. Alternatively, it will allow greater accuracy in a much reduced timescale. In either case, scientists are supported in their search for new drug candidates through accelerated discovery." For more in-depth information see this white-paper:
Virtual screening is the evaluation of very large libraries of compounds using algorithms and computer programs to filter massive amounts of compounds to a number that can be synthesized, purchased and tested. The main goal of this approach is to identify novel chemical structures that yield a unique pharmacological profile.
"The Cell Broadband Engine processor was specifically designed to offer extreme performance to accelerate compute-intensive tasks," said Jim Comfort, vice president, IBM Systems and Technology Group. "This feature, combined with the eHiTS software, allows SimBioSys to optimize its drug research and discovery software platform. This life science advancement is just one example of how Cell/B.E. and IBM technology work together to help organizations establish a competitive advantage."
SimBioSys is a recognized leader in the field of rational drug discovery software. Providing a wide range of software solutions, they are focused on the development of scientific software solutions to facilitate the drug discovery process. They retain a constant focus on the innovation of algorithms to provide improved throughput and accuracy in the fields of flexible docking tools for virtual screening and de novo structure design. While developing software to enable computer-assisted synthetic accessibility and retrosynthetic analysis they support chemists through the challenges of organic synthesis. With attention to detail, ease-of-use and improved productivity SimBioSys have become a market leader.
|SOURCE SimBio Sys Inc.|
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