Com. |
pIC50 |
2D QSAR Model-1 |
2D QSAR model-2 |
2D QSAR model-3 |
Pred. |
Res. |
Pred. |
Res. |
Pred. |
Res. |
1 |
4.5142 |
4.5025 |
0.0117 |
4.5760 |
-0.0618 |
4.5071 |
0.0071 |
2 |
3.8827 |
3.7289 |
0.1538 |
3.5602 |
0.3225 |
3.8565 |
0.0262 |
3 |
5.3914 |
5.3884 |
0.003 |
5.4473 |
-0.0559 |
5.4269 |
-0.0355 |
4 |
6.3381 |
6.2834 |
0.0547 |
6.3064 |
0.0317 |
6.3004 |
0.0377 |
5 |
5.7878 |
5.7266 |
0.0612 |
5.6906 |
0.0972 |
5.5156 |
0.2722 |
6 |
5.7544 |
5.7311 |
0.0233 |
5.3742 |
0.3802 |
5.6645 |
0.0899 |
7 |
4.585 |
4.3007 |
0.2843 |
4.2214 |
0.3636 |
4.2154 |
0.3696 |
8 |
4.0423 |
4.198 |
-0.1557 |
4.1349 |
-0.0926 |
4.0298 |
0.0125 |
9 |
4.5436 |
4.5063 |
0.0373 |
4.4956 |
0.048 |
4.5016 |
0.042 |
10 |
5.4294 |
5.4625 |
-0.0331 |
5.3463 |
0.0831 |
5.3545 |
0.0749 |
11 |
5.0118 |
5.167 |
-0.1552 |
5.1459 |
-0.1341 |
5.1551 |
-0.1433 |
12 |
4.7904 |
4.7947 |
-0.0043 |
4.7327 |
0.0577 |
4.7427 |
0.0477 |
13 |
4.5199 |
4.4922 |
0.0277 |
4.3954 |
0.1245 |
4.4066 |
0.1133 |
14 |
4.91 |
4.8786 |
0.0314 |
4.8533 |
0.0567 |
4.8641 |
0.0459 |
15 |
4.4294 |
4.4415 |
-0.0121 |
4.3402 |
0.0892 |
4.3485 |
0.0809 |
16 |
4.6716 |
4.6075 |
0.0641 |
4.6685 |
0.0031 |
4.6838 |
-0.0122 |
17 |
5.4814 |
5.318 |
0.1634 |
5.2743 |
0.2071 |
5.2891 |
0.1923 |
18 |
4.4236 |
4.4157 |
0.0079 |
4.4208 |
0.0028 |
4.296 |
0.1276 |
19 |
4.8728 |
4.8718 |
0.001 |
4.8432 |
0.0296 |
4.8571 |
0.0157 |
20 |
4.5968 |
4.3168 |
0.28 |
4.2768 |
0.32 |
4.2922 |
0.3046 |
21 |
4.6401 |
4.6168 |
0.0233 |
4.6745 |
-0.0344 |
4.6896 |
-0.0495 |
22 |
4.7904 |
4.713 |
0.0774 |
4.777 |
0.0134 |
4.7922 |
-0.0018 |
23 |
5.4559 |
5.3027 |
0.1532 |
5.2753 |
0.1806 |
5.2891 |
0.1668 |
24 |
4.7644 |
4.7937 |
-0.0293 |
4.6479 |
0.1165 |
4.6622 |
0.1022 |
25 |
6.1549 |
6.2882 |
-0.1333 |
6.2505 |
-0.0956 |
6.2649 |
-0.11 |
26 |
4.7351 |
4.7429 |
-0.0078 |
4.7058 |
0.0293 |
4.7216 |
0.0135 |
27 |
5.0087 |
5.1679 |
-0.1592 |
5.042 |
-0.0333 |
5.055 |
-0.0463 |
28 |
5.3251 |
5.3506 |
-0.0255 |
5.1184 |
0.2067 |
5.2311 |
0.094 |
29 |
4.7099 |
4.7151 |
-0.0052 |
4.6927 |
0.0172 |
4.6025 |
0.1074 |
30 |
4.7281 |
4.6212 |
0.1069 |
4.675 |
0.0531 |
4.6914 |
0.0367 |
31 |
4.7594 |
4.7977 |
-0.0383 |
4.7604 |
-0.001 |
4.7762 |
-0.0168 |
32 |
4.7721 |
4.7702 |
0.0019 |
4.4842 |
0.2879 |
4.6009 |
0.1712 |
|