Table 1.
Comparison of experimental and predicted activities of training data set molecules based on QSAR model
| Serial number | Compound ID | Experimental activity6,9–16,* | Predicted activity* | Error factor** |
|---|---|---|---|---|
| 1 | Xtr-1 | 3.7 | 3.466 | −0.23 |
| 2 | Xtr-2 | 3.8 | 3.92 | 0.12 |
| 3 | Xtr-3 | 3.9 | 3.549 | −0.35 |
| 4 | Xtr-5 | 3.78 | 3.701 | −0.08 |
| 5 | Xtr-6 | 3.87 | 3.952 | 0.08 |
| 6 | Xtr-7 | 3.7 | 3.833 | 0.133 |
| 7 | Xtr-8 | 3.7 | 3.782 | 0.08 |
| 8 | Xtr-10 | 3.7 | 3.604 | −0.06 |
| 9 | Xtr-11 | 3.7 | 4.322 | 0.622 |
| 10 | Xtr-12 | 4.21 | 4.313 | 0.103 |
| 11 | Xtr-13 | 3.7 | 3.493 | −0.207 |
| 12 | Xtr-14 | 3.7 | 4.172 | 0.472 |
| 13 | Xtr-15 | 3.8 | 4.57 | 0.77 |
| 14 | Xtr-16 | 3.7 | 3.642 | −0.058 |
| 15 | Xtr-17 | 3.71 | 3.84 | 0.13 |
| 16 | Xtr-18 | 4.24 | 3.857 | −0.383 |
| 17 | Xtr-20 | 3.75 | 3.693 | −0.057 |
| 18 | Xtr-21 | 5.37 | 5.266 | −0.109 |
| 19 | Xtr-22 | 3.74 | 3.607 | −0.133 |
| 20 | Xtr-23 | 5.46 | 5.381 | −0.079 |
| 21 | Xtr-24 | 5.46 | 6.313 | 0.853 |
| 22 | Xtr-25 | 5.46 | 5.94 | 0.48 |
| 23 | Xtr-27 | 5.18 | 4.866 | −0.314 |
| 24 | Xtr-31 | 5.18 | 5.467 | 0.287 |
| 25 | Xtr-32 | 5.18 | 4.957 | −0.223 |
| 26 | Xtr-34 | 5.18 | 5.443 | 0.357 |
| 27 | Xtr-35 | 8.38 | 7.63 | −0.75 |
| 28 | Xtr-36 | 4.98 | 4.476 | −0.504 |
| 29 | Xtr-37 | 5.2 | 4.769 | −0.431 |
| 30 | Xtr-38 | 4 | 4.259 | 0.259 |
| 31 | Xtr-40 | 4.23 | 4.54 | 0.31 |
| 32 | Xtr-41 | 5.33 | 5.096 | −0.234 |
| 33 | Xtr-42 | 4.84 | 4.546 | −0.294 |
| 34 | Xtr-43 | 3.7 | 3.626 | −0.074 |
| 35 | Xtr-44 | 4.17 | 4.421 | 0.251 |
| 36 | Xtr-45 | 5.82 | 5.879 | 0.059 |
| 37 | Xtr-47 | 4 | 4.619 | 0.619 |
| 38 | Xtr-50 | 4.16 | 4.145 | 0.015 |
| 39 | Xtr-52 | 4.21 | 4.401 | 0.191 |
| 40 | Xtr-53 | 4 | 4.466 | 0.466 |
| 41 | Xtr-54 | 4 | 3.988 | −0.012 |
| 42 | Xtr-55 | 4.01 | 3.9 | −0.11 |
| 43 | Xtr-56 | 4.63 | 4.851 | 0.221 |
| 44 | Xtr-57 | 3.86 | 3.76 | −0.1 |
| 45 | Xtr-58 | 4.3 | 4.129 | 0.171 |
| 46 | Xtr-59 | 4.62 | 4.814 | 0.194 |
| 47 | Xtr-61 | 4.59 | 4.783 | 0.193 |
| 48 | Xtr-62 | 4 | 4.005 | 0.005 |
| 49 | Xtr-63 | 4 | 4.198 | 0.198 |
| 50 | Xtr-64 | 4.6 | 4.633 | 0.033 |
| 51 | Xtr-65 | 5 | 4.973 | −0.027 |
| 52 | Xtr-66 | 4 | 4.254 | 0.254 |
| 53 | Xtr-67 | 3.83 | 3.853 | 0.023 |
| 54 | Xtr-69 | 5.66 | 4.967 | −0.693 |
| 55 | Xtr-71 | 5.82 | 5.367 | −0.453 |
| 56 | Xtr-73 | 5.38 | 4.869 | −0.511 |
| 57 | Xtr-74 | 5.11 | 5.551 | 0.441 |
| 58 | Xtr-75 | 5.07 | 5.032 | −0.038 |
| 59 | Xtr-76 | 3.78 | 3.802 | 0.022 |
| 60 | Xtr-78 | 4.91 | 4.734 | −0.176 |
| 61 | Xtr-80 | 5.04 | 4.963 | −0.077 |
| 62 | Xtr-81 | 5 | 4.344 | −0.656 |
| 63 | Xtr-82 | 4.81 | 4.864 | 0.054 |
| 64 | Xtr-83 | 6.05 | 5.505 | −0.545 |
Notes:
*
Measured and predictive value is in pIC50
**
the difference between predicted activity values and experimental activity values is represented as error (ratio between the predicted and experimental activity), with a negative sign if the actual activity is higher than that of the predicted activity.
Abbreviations: pIC50, negative of the log inhibitory concentration to 50% of the population; QSAR, quantitative structure activity relationship; ID, identification.