Table 5.
Experimental and predicted IC50 values of training set molecules based on hypothesis AADHHR.47.
| Comp. No. | Experimental activity (IC50) | Predicted activity (IC50) | Fitness score | Comp. No. | Experimental activity (IC50) | Predicted activity (IC50) | Fitness score |
|---|---|---|---|---|---|---|---|
| 1. | 7.409 | 8.2 | 1.96 | 24 | 9.376 | 8.88 | 2.37 |
| 2. | 8.685 | 9.02 | 2.14 | 25 | 8.89 | 9.25 | 1.29 |
| 5. | 8.856 | 9.12 | 2.26 | 27 | 9.275 | 9.45 | 1.31 |
| 6. | 8.98 | 9.22 | 1.67 | 28 | 8.032 | 8.32 | 1.46 |
| 7. | 8.85 | 9.13 | 1.90 | 29 | 6.745 | 7.156 | 1.33 |
| 9. | 7.796 | 8.14 | 2.01 | 31 | 8.62 | 8.61 | 1.37 |
| 10. | 7.585 | 8.22 | 1.56 | 32 | 9.284 | 9.05 | 1.43 |
| 11. | 6.041 | 7.15 | 1.10 | 34 | 6.041 | 7.44 | 1.31 |
| 13. | 8.89 | 9.18 | 1.89 | 35 | 6.553 | 8.68 | 1.55 |
| 15. | 9.376 | 9.22 | 2.48 | 37 | 8.62 | 9.18 | 2.08 |
| 16. | 9.585 | 9.74 | 1.66 | 38 | 8.959 | 8.57 | 2.00 |
| 17. | 9.285 | 9.27 | 1.75 | 40 | 9.207 | 9.56 | 1.92 |
| 18. | 8.88 | 9.01 | 2.03 | 44 | 8.745 | 9.18 | 2.68 |
| 19. | 8.74 | 8.82 | 2.01 | 46 | 8.421 | 8.44 | 2.60 |
| 20. | 8.77 | 8.89 | 1.79 | 47 | 8.174 | 8.25 | 2.59 |
| 21. | 9.568 | 9.45 | 1.43 | 48 | 8.252 | 8.46 | 3.00 |
| 22. | 9.212 | 9.22 | 2.35 | 50 | 5.921 | 7.32 | 1.08 |
| 23. | 8.42 | 9.16 | 1.25 |