Table 2.
List and brief description of the classical molecular descriptors (MDs) selected for CYP3A4. Some examples of molecules with low and high MD values are also reported.
| MD | Description | Reference | Model | Low Value | High Value | ||
|---|---|---|---|---|---|---|---|
| nBM | Number of multiple bonds. | [10] | CART |  |
0 |  |
66 |
| nBO | Number of non-hydrogen bonds. | [10] | CART |  |
3 |  |
59 |
| C% | Percentage of C atoms. | [10] | k-NN |  |
0 |  |
58.3 |
| SIC5 | Structural Information Content—order 5. | [39] | k-NN |  |
0.28 |  |
1.00 |
| ATSC4p | Centred Broto-Moreau autocorrelations—lag 4 (weighted by atomic polarizability). | [20] | k-NN |  |
0.21 |  |
46.6 |
| ATSC6i | Centred Broto-Moreau autocorrelations—lag 6 (weighted by atomic ionization potential). | [20] | k-NN |  |
0 |  |
4.1 |
| nROH | Number of hydroxyl groups. | [10] | CART, k-NN |  |
0 |  |
9 |
| NaasC | Counts of the E-state atom types. | [43] | k-NN |  |
0 |  |
16 |