BioMed Research International / 2014 / Article / Tab 3

Research Article

A Performance/Cost Evaluation for a GPU-Based Drug Discovery Application on Volunteer Computing

Table 3

Execution time in seconds of BINDSURF for the execution of ligand A (l1c4), ligand B (2byr), and ligand C (3p4w) in our local infrastructure with different Monte Carlo steps. Lowest RMSD values obtained for ligands B and C are 3 and 2 Angstroms, while there is no crystal structure available for ligand A.

StepsGTX 465GTX 480 GTX 590 Tesla C2070 Tesla K20

Ligand A (l1c4)
5 57.79 57.70 59.11 58.57 68.52
10 57.97 57.97 57.64 59.15 68.78
50 61.66 61.73 62.08 63.68 72.40
500 114.17 114.09 118.37 126.62 116.66
5000 788.52 788.81 842.34 942.35 678.61
50000 8888.45 8890.919546.2210702.007371.31

Ligand B (2byr)
5 49.24 49.42 49.69 50.71 60.81
10 49.49 49.65 50.13 51.18 60.87
50 53.39 53.42 54.22 55.73 65.05
500 107.20 107.10 111.58 121.64 114.42
5000 733.35 732.86 783.29 891.92 686.69
50000 7162.957163.437688.348813.306569.21

Ligand C (3p4w)
5 75.41 75.35 75.75 76.41 86.44
10 75.53 75.45 76.00 76.70 86.05
50 78.64 79.23 80.20 80.74 89.44
500 127.35 127.52 131.72 139.09 129.28
5000 761.68 761.46 813.74 903.31 640.37
50000 7925.027924.228520.649494.246219.92

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