Table 3.
List of the selected descriptors, in tandem with the related type, series, and relative importance index (RI). Negatively related descriptors are shown in italics.
| Molecular Descriptor Code | Descriptor Class | Description | Descriptor Type | Relative Importance (RI) |
|---|---|---|---|---|
| Q_VSA_PNEG | 2D-V | Fractional negative van der Waals surface area. This is the sum of the vi such that qi is negative divided by the total surface area. The vi are calculated using a connection table approximation. | Partial Charge Descriptors |
1.000000 |
| Q_VSA_POL | 2D-V | Total positive van der Waals surface area. This is the sum of the vi such that qi is non-negative. The vi are calculated using a connection table approximation. | Partial Charge Descriptors |
0.795835 |
| SlogP_VSA3 | 2D-II | Sum of vi such that Li is in (0,0.1]. | Subdivided Surface Areas | 0.195358 |
| vsurf_ID7 | 3D-III | Hydrophobic integy moment (8 descriptors) | Surface Area, Volume and Shape Descriptors |
0.156047 |
| vsa_other | 2D-VI | Approximation to the sum of VDW surface areas (Å2) of atoms typed as “other”. | Pharmacophore Feature Descriptors | 0.102077 |
| vsurf_IW4 | 3D-III | Hydrophilic integy moment (8 descriptors) | Surface Area, Volume and Shape Descriptors |
0.1005 |
| E_tor | 3D-I | Torsion (proper and improper) potential energy. In the Potential Setup panel, the term enable (Bonded) flag is ignored, but the term weight is applied. | Potential Energy Descriptors | 0.098422 |
| balabanJ | 2D-VII | Balaban’s connectivity topological index [60]. | Adjacency and Distance Matrix Descriptors |
0.085904 |
| vsurf_ID1 | 3D-III | Hydrophobic integy moment (8 descriptors) | Surface Area, Volume and Shape Descriptors |
0.022599 |
| GCUT_SMR_1 | 2D-VII | The GCUT descriptors using atomic contribution to molar refractivity (using the Wildman and Crippen SMR method) instead of partial charge. | Adjacency and Distance Matrix Descriptors |
0.005108 |
| Q_VSA_FHYD | 2D-V | Fractional hydrophobic van der Waals surface area. This is the sum of the vi such that |qi| is less than or equal to 0.2 divided by the total surface area. The vi are calculated using a connection table approximation. | Partial Charge Descriptors |
0.001779 |