CHEMINFORMATICS

BlazeGPU

25 June 2013

Cresset

Cresset, a provider of chemistry software and services, has released the GPU version of Blaze, the leading virtual screening platform. The company says 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 speed increase means that screening a database of a few million compounds can be achieved overnight using a single desktop box with four 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,' said 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.'

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