Table 6 Observed and predicted pIC50 values of the training set from the QSAR models
Compounds Number | Observed pIC50 | Pred pIC50 MLR | Pred pIC50 PLSR | Pred pIC50 MNLR | Pred pIC50 CV (LOO) |
|---|---|---|---|---|---|
C1 | 7.100 | 7.032 | 6.652 | 7.113 | 6.985 |
C2 | 7.100 | 7.007 | 6.809 | 7.089 | 6.963 |
C3 | 7.200 | 7.229 | 7.386 | 7.172 | 7.246 |
C5 | 7.300 | 6.983 | 7.166 | 7.147 | 6.933 |
C6 | 7.600 | 7.450 | 7.596 | 7.561 | 7.419 |
C7 | 7.500 | 7.303 | 7.540 | 7.390 | 7.240 |
C8 | 6.000 | 5.835 | 6.267 | 5.804 | 5.654 |
C9 | 6.000 | 6.176 | 6.491 | 6.229 | 6.262 |
C10 | 7.500 | 7.569 | 7.970 | 7.434 | 7.623 |
C11 | 6.300 | 6.495 | 6.645 | 6.395 | 6.534 |
C12 | 7.800 | 7.253 | 7.125 | 7.239 | 7.209 |
C13 | 6.000 | 6.079 | 5.910 | 5.911 | 6.108 |
C14 | 6.000 | 6.174 | 6.259 | 6.200 | 6.333 |
C15 | 6.000 | 6.409 | 6.443 | 6.279 | 6.504 |
C16 | 6.900 | 6.715 | 6.620 | 6.584 | 6.690 |
C17 | 7.600 | 7.810 | 7.631 | 7.843 | 7.844 |
C18 | 6.600 | 6.327 | 6.339 | 6.621 | 6.129 |
C20 | 6.800 | 7.129 | 6.994 | 7.136 | 7.190 |
C21 | 7.500 | 7.468 | 7.363 | 7.485 | 7.466 |
C22 | 7.900 | 7.508 | 7.373 | 7.539 | 7.469 |
C23 | 7.800 | 7.874 | 7.831 | 7.898 | 7.888 |
C25 | 7.500 | 7.390 | 7.255 | 7.336 | 7.347 |
C27 | 7.200 | 7.641 | 7.490 | 7.591 | 7.687 |
C29 | 7.300 | 7.364 | 7.170 | 7.338 | 7.370 |
C31 | 7.900 | 7.924 | 7.684 | 7.867 | 7.929 |
C32 | 7.300 | 7.555 | 7.691 | 7.496 | 7.585 |