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Table 2 Ratio of time spent for each process in the total docking time (Average of 176 dockings of protein-protein docking benchmark 4.0[12], calculated with single thread setting)

From: MEGADOCK 3.0: a high-performance protein-protein interaction prediction software using hybrid parallel computing for petascale supercomputing environments

Calculation

Ratio of time spent for the process [%] (mean±sd)

Receptor voxelization and FFT

1.19±0.62

Ligand rotation and voxelization

6.41±3.13

Ligand FFT

40.38±2.79

Inverse FFT

45.99±2.25

Sort docking results

6.02±1.46

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Source Code for Biology and Medicine

ISSN: 1751-0473