Compounds | AE | ν(O-H) | ν(N-H) | pIC50 | |
Training set | |||||
1 | 1.305 | 3562.210 | 3631.280 | 5.535 | |
2 | 0.511 | 3560.910 | 3630.910 | 6.069 | |
3 | 0.768 | 3561.380 | 3630.410 | 6.202 | |
4 | 0.630 | 3560.950 | 3629.760 | 6.018 | |
5 | 0.502 | 3561.920 | 3631.460 | 6.507 | |
6 | 1.123 | 3562.720 | 3631.190 | 6.114 | |
7 | 0.470 | 3561.710 | 3631.710 | 6.444 | |
8 | 1.022 | 3562.170 | 3632.030 | 5.836 | |
9 | 0.585 | 3562.160 | 3632.450 | 6.276 | |
10 | 0.848 | 3559.450 | 3619.450 | 6.312 | |
11 | 1.138 | 3560.340 | 3630.790 | 5.348 | |
12 | 1.122 | 3560.730 | 3632.510 | 5.098 | |
13 | 1.157 | 3560.480 | 3632.420 | 5.115 | |
Validation set | |||||
14 | 0.586 | 3561.610 | 3630.480 | 6.450 | |
15 | 1.082 | 3557.640 | 3631.620 | 4.410 | |
16 | 1.074 | 3560.81 | 3632.76 | 5.100 | |
17 | 1.409 | 3561.980 | 3631.790 | 5.252 | |
18 | 1.397 | 3560.790 | 3631.690 | 4.897 | |
19 | 1.424 | 3561.520 | 3631.710 | 5.357 | |