Table 3 |
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|
Results for the exhaustive test cases considering three FFR models of the InhA receptor |
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|
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 |
|
|
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|
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. |
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|
Machado et al. BMC Genomics 2011 12(Suppl 4):S6 doi:10.1186/1471-2164-12-S4-S6 |
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