Table 3 Energy minimization values of new compounds
From: Thalidomide-based inhibitor for TNF-α: designing and Insilico evaluation
Ligand | Before energy minimization | After energy minimization | |||
|---|---|---|---|---|---|
Energy | Gradient | Energy | Gradient | Total energy (kcal/mol) | |
S1 | 201.016724 | 64.778473 | 25.84063 | 0.095214 | 60.8144 |
S2 | 204.989288 | 62.958637 | 26.965887 | 0.081050 | 64.877 |
S3 | 199.691360 | 66.405952 | 27.837172 | 0.094678 | 61.4621 |
S4 | 235.531555 | 64.628952 | 30.998880 | 0.096454 | 74.0554 |
S5 | 200.725006 | 64.730629 | 25.581596 | 0.083197 | 61.5704 |