Table 1 Docking calculation time profile using a one CPU core (PDB ID: [PDB:1JK9]).
From: Protein-protein docking on hardware accelerators: comparison of GPU and MIC architectures
| Â | Time [sec.] | Ratio [%] |
|---|---|---|
P1. Initialization | 0.0 | 0.0 |
P2. Receptor voxelization | 0.3 | 0.2 |
P3. Forward FFT of receptor | 0.1 | 0.0 |
P4. Ligand rotation & voxelization | 12.9 | 6.9 |
P5. Forward FFT of ligand | 69.8 | 37.5 |
P6. Convolution | 27.4 | 14.7 |
P7. Inverse FFT | 71.5 | 38.4 |
P8. Identifying best solutions | 4.3 | 2.3 |
P9. Post processes | 0.0 | 0.0 |
Total | 186.4 | 100.0 |