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Predicted binding energy by the MLR model and actual binding energy from molecular docking.
| Sample | Predicted binding energy (kcal/mol) | Actual binding energy(kcal/mol) | %RE |
|---|---|---|---|
| D2 | –8.89 | –9.80 | –2.99 |
| D5 | –8.92 | –9.20 | –0.91 |
| D8 | –8.90 | –9.10 | –0.66 |
| D12 | –8.76 | –8.80 | –0.13 |
| D15 | –8.99 | –8.70 | 0.98 |
| D20 | –9.03 | –8.50 | 1.77 |
| D24 | –8.68 | –8.40 | 0.92 |
| D26 | –8.62 | –8.30 | 1.07 |
| D28 | –9.02 | –8.20 | 2.72 |
| D29 | –8.77 | –8.20 | 1.90 |
| D31 | –8.64 | –7.50 | 3.79 |
| RMS%RE | 1.95 |
