Research Article
Novel Design Strategy for Checkpoint Kinase 2 Inhibitors Using Pharmacophore Modeling, Combinatorial Fusion, and Virtual Screening
Table 1
Experimental and estimated IC50 values of training set inhibitors.
| CHEMBL ID | Experimental IC50 (nM) | Estimated IC50 (nM) | Besttrain | Fasttrain | Caesartrain |
| CHEMBL195041 | 2.3 | 15 | 9.9 | 1129 | CHEMBL193990 | 6.6 | 6.8 | 6.2 | 942 | CHEMBL248935 | 14 | 20 | 20 | 833 | CHEMBL195320 | 18 | 8.5 | 6.2 | 942 | CHEMBL176164 | 23 | 19 | 23 | 1151 | CHEMBL250765 | 37 | 30 | 22 | 950 | CHEMBL362677 | 47 | 23 | 23 | 1153 | CHEMBL249959 | 70 | 110 | 20 | 1000 | CHEMBL250992 | 72 | 47 | 6.9 | 72 | CHEMBL251155 | 110 | 220 | 23 | 756 | CHEMBL588536 | 270 | 670 | 790 | 78578 | CHEMBL400772 | 470 | 2200 | 268 | 231 | CHEMBL367390 | 640 | 2000 | 2237 | 1028 | CHEMBL608262 | 830 | 1200 | 1456 | 94262 | CHEMBL401105 | 900 | 1000 | 235 | 20 | CHEMBL176115 | 1100 | 970 | 1044 | 1449 | CHEMBL253542 | 1200 | 1100 | 189 | 3.8 | CHEMBL592490 | 1800 | 860 | 1275 | 93360 | CHEMBL589090 | 6700 | 1700 | 1419 | 3561 | CHEMBL199299 | 15000 | 22000 | 233 | 1745 | CHEMBL251629 | 19000 | 3600 | 615 | 411 | CHEMBL259084 | 28000 | 6800 | 31827 | 5300 | CHEMBL251628 | 37000 | 63000 | 1360 | 24786 | CHEMBL438485 | 50000 | 16000 | 320 | 243 | CHEMBL589501 | 100000 | 160000 | 48276 | 96926 |
| Correlation coefficient | | 0.955 | 0.840 | 0.238 |
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