Cresset Group's BlazeGPU Delivers Fast Virtual Screening on Affordable Hardware
6/12/2013 9:36:52 AM
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Welwyn Garden City, UK – 12 June 2013 – Cresset, innovative provider of chemistry software and services, announces the release of the GPU version of Blaze, the leading virtual screening platform. BlazeGPU runs at 40 times the speed of Blaze using affordable consumer hardware, making this effective lead generation tool accessible to any research lab.
This dramatic speed increase means that screening a database of a few million compounds can be achieved overnight using a single desktop box with 4 GPUs, rather than requiring an expensive Linux cluster.
Alternatively, a small cluster equipped with GPU coprocessors can now screen virtual libraries of tens or hundreds of millions of molecules using 3D shape and electrostatic comparisons. This database size was previously accessible only to 2D methods.
“We have achieved a fantastic 40x speed-up of Blaze while losing nothing in scientific accuracy or thoroughness,” says Dr Robert Scoffin, CEO of Cresset. “BlazeGPU opens the way to new experiments that would previously have been too computationally costly to run, such as assessing the 3D diversity of a collection of thousands of compounds.”
“The release of BlazeGPU is the culmination of Cresset’s 18 month project to port our core algorithms to these exciting devices,” says Dr Mark Mackey, CSO. “Critical to the implementation is the fact that BlazeGPU takes no shortcuts so you can rely on the accuracy of the results. BlazeGPU is available through the same intuitive web-based interface as the CPU version of Blaze.”
Blaze is effective ligand based virtual screening software that enables pharmaceutical companies to dramatically increase their wet screening hit rate at a fraction of the cost with a biologically intelligent search of chemical databases. BlazeGPU runs at 40 times the speed of the CPU version of Blaze but loses nothing in accuracy. At a fraction of the hardware cost, BlazeGPU delivers the same effective, ligand based virtual screening as Blaze, based on the shape and electrostatic nature of molecules.
Cresset develops software for calculating and comparing the molecular field characteristics of chemical compounds. Cresset also offers consultancy services which enable companies to outsource computational chemistry work to achieve high value, on-demand expertise, particularly in the areas of library design, virtual screening, scaffold hopping, lead optimization and patent analysis.
Cresset’s field technology uses the surface properties of molecules to evaluate their activities and properties, rather than relying on 2D structure similarity, which enables Cresset’s users to find more interesting, novel and relevant results than other methods. This field technology provides a smarter, structure independent way of hit-finding, lead switching and lead optimization in drug discovery and other chemistry-based research projects. Cresset’s field technologies have been successfully applied to a very wide range of target classes, with and without structural information, on over 100 projects for major pharmaceutical and biotechnology companies. www.cresset-group.com
For further information on the complete range of software and services available from Cresset, please visit www.cresset-group.com, follow Cresset on Twitter (@cressetgroup) or join their LinkedIn group.
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