Table 3

Results for the exhaustive test cases considering three FFR models of the InhA receptor

Receptor

Ligand

Average FEB (kcal/mol)

Total Results FEB (-)

Total Results FEB (+)

Total Results Not Docked

Average RMSD (Å)

Computer Architecture

CPU Time (hs)


InhA_wt

TCL

-13.1 ± 0.5

3,100

0

0

6.6 ± 2.1

PC3

72

InhA_I21V

TCL

-11.2 ± 0.7

3,100

0

0

5.6 ± 1.5

PC3

72

InhA_I16T

TCL

-12.7 ± 0.5

3,100

0

0

6.4 ± 1.3

PC3

72


The first column describes the receptor FFR model. The second column shows the considered ligand. See Table 1 for details about the other columns table contents.

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

Open Data