Table 3.
Docking results (30 repeats) obtained with FRED and its five scoring functions. For each set of repeats, the number of results in agreement with the top score and the RMSD (Å) between the top score (#) and the crystal structure pose (heavy atoms) are indicated.
| Shapegauss | PLP | CGO | Chemgauss 2 | Chemgauss 3 | ||||||
|---|---|---|---|---|---|---|---|---|---|---|
| # | RMSD | # | RMSD | # | RMSD | # | RMSD | # | RMSD | |
| TG | 17 | 5.76 | 12 | 1.84 | 30 | 1.16 | 14 | 9.94 | 30 | 2.30 |
| TG* | 5.91 | 1.13 | 1.16 | 8.13 | 1.44 | |||||
| BHQ | 29 | 0.86 | 25 | 0.67 | 23 | 0.36 | 1 | 11.31 | 14 | 1.11 |
| CPA | 22 | 2.43 | 2 | 1.69 | 20 | 1.29 | 1 | 10.56 | 3 | 3.30 |
TG* refers to RMSD values after the removal of the molecule’s octanoic acid residue at C-2.