Table 5.
RSM-based optimum solutions for AutoDock4.2 simulations (in terms of coded factor levels) leading to the most accurate inhibition constants of serotonin transporter by citalopram (1 > ΔpKi); A: Torsion degrees for drug; B: Grid spacing (Å); C: Quaternion degrees for drug; D: Translation (Å); E: Drug optimization method; F: Target flexibility
| No. optimized solution | Factor levels | ||||||
|---|---|---|---|---|---|---|---|
| A | B | C | D | E | F | ΔpK i | |
| 1 | -0.33 | -0.96 | -0.85 | 0.14 | 1.00 | -1.00 | 0.925 |
| 2 | 0.42 | -0.79 | -0.67 | -0.50 | 1.00 | -1.00 | 0.933 |
| 3 | -0.25 | -0.73 | -0.57 | -0.85 | 1.00 | -1.00 | 0.934 |
| 4 | 0.42 | -0.40 | -0.90 | -0.85 | 1.00 | -1.00 | 0.938 |
| 5 | -0.97 | -0.41 | -0.78 | 0.04 | 1.00 | -1.00 | 0.960 |
| 6 | -0.85 | -0.93 | 0.67 | -0.27 | 1.00 | -1.00 | 0.968 |
| 7 | -0.69 | -0.94 | -0.36 | 0.84 | 1.00 | -1.00 | 0.987 |
| 8 | -0.32 | -0.40 | -0.04 | -0.73 | 1.00 | -1.00 | 0.996 |
| 9 | -0.70 | -0.50 | 0.28 | -0.32 | 1.00 | -1.00 | 0.999 |