Table 4.
List of ligands of CDK2 with their IC50 values [48] and average IEs and docking score details for the three types of poses. The most negative IEs and the best fitness scores are highlighted (values in bold).
| Ligand # | Experimental IC50 (nM) | Pose Type 1 | Pose Type 2 | Pose Type 3 | ||||||
|---|---|---|---|---|---|---|---|---|---|---|
| Avg. IE (kCal·mol−1) | GoldScore | Avg. IE (kCal·mol−1) | GoldScore | Avg. IE (kCal·mol−1) | GoldScore | |||||
| Fitness Score | Rank | Fitness Score | Rank | Fitness Score | Rank | |||||
| 3 | 5.4 ± 1.0 | −434.26 | 67.87 | 1 | −422.08 | 63.07 | 2 | −299.76 | 60.32 | 3 |
| 25 | 69 ± 1 | −304.97 | 62.98 | 1 | −258.26 | 59.74 | 2 | −219.28 | 55.47 | 3 |
| 28 * | 7.0 ± 0.1 | −433.67 | 68.88 | 1 | - | - | - | −334.16 | 56.93 | 10 |
| 29 | 56 ± 20 | −434.11 | 73.24 | 1 | −376.89 | 59.73 | 4 | −376.57 | 55.92 | 11 |
| 30 | 63 ± 7 | −398.53 | 66.33 | 1 | −498.35 | 66.16 | 3 | −362.61 | 54.99 | 12 |
| 33 | 210 ± 40 | −432.88 | 66.71 | 1 | −414.07 | 63.00 | 4 | −317.21 | 56.66 | 14 |
| 34 | 64 ± 33 | −418.00 | 64.60 | 1 | −334.12 | 59.39 | 2 | Failed | 55.37 | 6 |
* None of the poses belonged to Type 2.