Table 3.
The highest pose scores for the most potent AChE inhibitors from the NCI database.
| Name | (-PLP1) | (-PLP2) | (-PMF) | (-PMF04) | Jain | LibDockScore | LigScore1 | LigScore2 | Ludi1 | Ludi2 | Ludi3 | PIC50 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| NSC | 35839 | 128.01 | 127.24 | 259.45 | 188.38 | 5.78 | 152.48 | 3.65 | 4.53 | 808 | 624 | 1,333 | 9.29 |
| NSC | 80116 | 131.87 | 134.17 | 270.73 | 193.51 | 5.78 | 154.91 | 2.63 | 3.75 | 782 | 623 | 1,374 | 9.00 |
| NSC | 143057 | 141.36 | 138.40 | 215.12 | 163.47 | 6.01 | 162.90 | 3.79 | 4.49 | 691 | 572 | 1,069 | 7.41 |
| NSC | 164472 | 114.29 | 125.19 | 202.62 | 142.87 | 4.11 | 129.24 | 4.20 | 5.67 | 761 | 633 | 996 | 7.56 |
| NSC | 281260 | 134.57 | 139.96 | 207.72 | 149.91 | 8.11 | 169.53 | 0.68 | -0.58 | 674 | 588 | 1,138 | 8.67 |
| NSC | 636831 | 128.45 | 125.65 | 231.45 | 166.82 | 5.73 | 161.51 | 0.75 | 0.13 | 693 | 592 | 984 | 8.74 |
| NSC | 659829 | 139.17 | 142.52 | 207.47 | 158.28 | 2.75 | 143.76 | 4.30 | 3.91 | 826 | 640 | 734 | 10.09 |
| NSC | 702105 | 115.87 | 114.15 | 222.21 | 142.65 | 4.30 | 142.34 | 2.38 | 2.43 | 690 | 549 | 808 | 7.55 |
| NSC | 711731 | 131.92 | 132.18 | 189.08 | 130.37 | 8.01 | 151.50 | 1.32 | -0.82 | 619 | 500 | 840 | 7.65 |
The pose scores are extracted from the eleven default scoring methods with the predicted pIC50 values calculated from the consensus scoring function developed in this study.