Table 3.

Parallel and Serial Docking of 76 Receptor-Ligand complexes

RMSD Comparisons
	s vs 1	s vs 4	1 vs 4
ave	0.414	0.439	0.366
rms	0.525	0.667	0.510
med	0.168	0.170	0.139
min	0.005	0.008	0.003
max	2.526	4.332	3.255

76 Receptor-Ligand complexes were docked using a 128 node (512 core) BG/P system using the benchmark parameters with modifications: ga_runs = 70, ga_num_evals = 5,000,000. Pairwise RMSD values between VN (serial) and VN (OMP = 1), VN (serial) and SMP (OMP = 4), and VN (OMP = 1) and SMP (OMP = 4) for both the lowest energy docked ligands and the lowest energy member of the largest ligand cluster were calculated. When the pairwise RMSD between lowest energy-lowest energy and largest cluster-largest cluster were not equal, the lesser RMSD value was used (approximately 20% of comparisons). Statistics for the three comparisons were calculated.