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 |