Table 3.
Selected three-dimensional (3D) Surface Area, Volume and Shape Descriptors and Conformation-Dependent Charge Descriptors and the related relative importance (RI) values based on the developed QSAR model.
| Descriptor | Type | Series | RI |
|---|---|---|---|
| vsurf_ID1 | Hydrophobic integy moment | 3D-III | 0.119071 |
| vsurf_ID7 | Hydrophobic integy moment | 3D-III | 0.582277 |
| vsurf_Wp2 | Polar volume | 3D-III | 0.243649 |
| vsurf_Wp3 | Polar volume | 3D-III | 1.000000 |
| dipoleY | The y component of the dipole moment | 3D-V | 0.492821 |
| ASA+ | Water-accessible surface area of all atoms with positive partial charge | 3D-V | 0.309621 |