Table 1

Results of the exhaustive test cases

Ligand

Number of Atoms

Average FEB (kcal/mol)

Total Results FEB (-)

Total Results FEB (+)

Total Results Not Docked

Average RMSD (Å)

Computer Architecture

CPU Time (hs)


NADH

71

-12.9 ± 4.2

2822

278

0

5.3 ± 2.2

Cluster

120

PIF

28

-9.9 ± 0.6

3041

0

59

5.0 ± 1.5

Cluster

100

TCL

24

-8.8 ± 0.3

2836

0

264

6.8 ± 1.8

PC1

500


The 3rd column shows the average and standard deviation of the FEB obtained with the FFR model of InhA. The 4th column shows the total number of docking simulations that resulted in negative, favorable FEB values while the 5th column displays the unfavorable docking results with positive FEB. The 6th column presents the number of docking simulation that did not converge. The 7th column presents the average RMSD and its variation about the ligand starting position. The 8th and 9th columns show the computer architecture used and the CPU time for each FFR-ligand simulation.

Machado et al. BMC Genomics 2011 12(Suppl 4):S6   doi:10.1186/1471-2164-12-S4-S6

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