Table 2.
Analysis of the mean diversity rank of active compounds and decoys, significant and insignificant differences between actives and decoys in the physicochemical properties, and the corrected median number of neighbors for actives within the PCA framework in the dataset targets
| Dataset | Actives mean diversity rank | Decoys mean diversity rank | Physicochemical Significant Differences |
Number of median nieghbors for the actives in the PCA | Corrected number of median nieghbors for the actives in the PCA | |
|---|---|---|---|---|---|---|
| Significant | Non-Significant | |||||
| AA2AR | 1851.72* | 2525.85 | 7 | 10 | 444.50 | 444.50 |
| AKT1 | 1717.10* | 2526.92 | 8 | 9 | 563.00 | 563.00 |
| CDK2 | 1783.22* | 2526.39 | 6 | 11 | 395.00 | 395.00 |
| DPP4 | 2651.82 | 2522.29 | 9 | 8 | 576.00 | 490.21 |
| TDP1 | 448.11* | 1402.07 | 10 | 7 | 167.00 | 112.23 |
| PPARG | 1798.53* | 2527.71 | 10 | 7 | 567.00 | 527.44 |
| EGFR | 1471.02* | 2546.04 | 10 | 7 | 371.50 | 371.50 |
| P53 | 577.25* | 1132.39 | 9 | 8 | 74.00 | 74.35 |
| MUV-737 | 2277.36* | 1887.40 | 6 | 11 | 415.50 | 552.60 |
| MUV-810 | 2210.06 | 1887.15 | 7 | 10 | 239.00 | 318.60 |
*Indicates a significant difference between actives and decoys in the T-test at p < 0.05