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. Author manuscript; available in PMC: 2011 Aug 17.
Published in final edited form as: IET Comput Digit Tech. 2010 May;4(3):184–195. doi: 10.1049/iet-cdt.2009.0013

Table 1. PIPER run times for one rotation using a single core of a 2008 2 GHz quad-core Xeon processor.

Phase Run time (s) % total
ligand rotation 0.00 0
charge assignment 0.23 2.3
FFT of ligand grids 4.51 45.4
modulation of grid pairs 0.22 2.2
IFFT of ligand grids 4.51 45.4
accumulation of desolvation terms 0.24 2.4
scoring and filtering 0.23 2.3
Total 9.94 100

P = 18 so 22 correlations are computed. Steps performed once are negligible over thousands of iterations