Molecular Shape Searching on GPUs

From: MARK (
Date: Mon May 20 2013 - 13:13:55 CDT

Molecular Shape Searching on GPUs: A Brave New World

Shape-based virtual screening has become an integral part of computational drug discovery. OpenEye’s recent port of their shape similarity application, ROCS, to the GPU has resulted in a virtual screening tool of unprecedented power – FastROCS. Its performance enables large-scale calculations of a kind inaccessible in the past, shape comparisons of millions of molecules to one another, and has accelerated more routine shape searching to the point that it has become competitive with more traditional, but less effective, two dimensional methods.

You are invited to join Paul Hawkins, Applications Science Group Leader at OpenEye, as he presents some recent performance data on FastROCS on NVIDIA hardware and discusses some of the new applications that this speed has enabled.

Wednesday, May 22 nd , 9am (PDT) , Register Now

Previous Recordings:

AMBER and Kepler GPUs by Ross Walker, UCSD: MP4 Video

GROMACS and Kepler GPUs by Eril Lindahl, Stockholm University, MP4 Video

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