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.

Steps	GTX 465	GTX 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	8890.91	9546.22	10702.00	7371.31
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	7162.95	7163.43	7688.34	8813.30	6569.21
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	7925.02	7924.22	8520.64	9494.24	6219.92