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Molecular docking scoring and predicted pIC50 based on CoMSIA/SEA model for the newly designed compounds.
| compounds | CoMSIA/SEA model |
Docking score |
|
|---|---|---|---|
| pIC50(pred) | IC50(pred) | (-Log ki) | |
| T1 | 5.429 | 3.72 | 8.126 |
| T2 | 5.425 | 3.76 | 6.407 |
| T3 | 5.409 | 3.9 | 7.558 |
| T4 | 5.407 | 3.92 | 6.961 |
