Table 2 Docking results for covalent CSKDE56 set. For definitions and abbreviations see Table 1. Reactive protein side chain included in PS (SC).
From: Hybrid quantum/classical docking of covalent and non-covalent ligands with Attracting Cavities
Parameters | Succ [%] | Succ-ns [%] | Conv [%] | #PSAt |
|---|---|---|---|---|
Classical | 71 | 66 | ||
Classical, on-the-fly | 70 | 57 | ||
Lig+SC, QM-ch | 70 | 63 | 100 | 48 |
Lig+SC, QM-ch, on-the-fly | 71 | 61 | 100 | 48 |
Lig+SC, QM-ch, PM6 | 68 | 63 | 100 | 48 |
Lig+SC, FF-ch | 70 | 63 | 100 | 48 |
Lig+SC, QM-ch, sp-BLYP | 66 | 66 | 100 | 48 |
Lig+SC, QM-ch, sp-B3LYP | 68 | 66 | 100 | 48 |
Lig+SC, QM-ch, sp-CAM-B3LYP | 66 | 64 | 100 | 48 |
Lig+SC, QM-ch, opt-BLYP | 68 | 64 | 100 | 48 |
Lig+SC, QM-ch, opt-B3LYP | 70 | 68 | 100 | 48 |
Lig+SC+Box6, QM-ch, opt-lig | 64 | 61 | 100 | 93 |
Lig+SC+Box8, QM-ch, opt-lig | 63 | 61 | 100 | 158 |
Lig+SC+Box10, QM-ch, opt-lig | 64 | 50 | 100 | 250 |
Lig+SC+Box12, QM-ch, opt-lig | 71 | 57 | 100 | 366 |
GOLD, PLP46 | 70 | |||
AutoDock46 | 49 |
