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Docking results (30 repeats) obtained with AutoDock and Surflex-Dock with their built-in 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.
| AutoDock | Surflex-Dock | |||
|---|---|---|---|---|
| # | RMSD | # | RMSD | |
| TG | 1 | 2.20 | 30 | 3.22 |
| TG* | 1.64 | 1.33 | ||
| BHQ | 30 | 0.74 | 9 | 6.41 |
| CPA | 27 | 2.52 | 2 | 5.93 |
TG* refers to RMSD values after the removal of the molecule’s octanoic acid residue at C-2.
