Table 3.
List of molecular descriptors characterized by the highest VIP values in OPLS model built for cytostatic activity towards cervical cancer HeLa cell line
| Descriptor | VIP | Full name of descriptor | Block of descriptors |
|---|---|---|---|
| ALOGP | 4.83 | Ghose–Crippen octanol–water partition coeff. (logP) | Molecular properties |
| ALOGP2 | 4.77 | Squared Ghose–Crippen octanol–water partition coeff. (logP2) | Molecular properties |
| N% | 4.70 | Percentage of N atoms | Monstitutional indices |
| F04[C-S] | 4.63 | The frequency of C–S at topological distance 4 | 2D atom pairs |
| MCD | 4.60 | Molecular cyclized degree | Ring descriptors |
| nRCONH2 | 4.59 | Number of primary amides (aliphatic) | Functional group counts |