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FastROCS GPU Acceleration Performance vs ROCS (CPU Only)
A recent illustration of the enabling power of FastROCS comes from Boehringer-Ingelheim (BI) and their proprietary virtual chemistry database of around1*10^9 molecules, BICLAIM. BI have used ROCS to search BICLAIM for some time, with significant success. However the searches are resource intensive (requiring over 11 CPU years, or around 2 days on a 2000 CPU cluster, to complete )requiring a substantial investment in hardware to ensure that the searches complete in a reasonable time. Performing the same searches with FastROCS requires only around 5 GPU days (see Figure 2), allowing them to be performed on a single 4GPU machine in a single day.
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