Table 1.
List of descriptors from reported QSAR models for H3R activities and their meaning.
| Descriptor | Meaning | Nature |
|---|---|---|
| MRI | Molecular redundancy index: indicates the capacity and symmetry of a molecule | Topological |
| Ip1 | Indicator parameter for the presence or absence of one benzene ring | - |
| EHOMO | Highest occupied molecular orbital energy | Thermodynamic |
| logDpH7.4 | Distribution coefficient in pH 7.4 | Hydrophobic |
| Mor19V | 3D atomic coordinates by the transform used in electron diffraction studies weighted by volume | 3D-Steric |
| Mor30M | 3D atomic coordinates by the transform used in electron diffraction studies weighted by mass | 3D-Steric |
| εFERMO | Frontier effective-for-reaction molecular orbital energy | Thermodynamic |
| ω | Electrophilicity index | Electronic |
| vsurf_DD13 | Distance between polar (H2O probe) and hydrophobic (DRY probe) groups to the receptor | 3D-Mixed |
| vsurf_Wp4 | Polarizability on the van der Waals surface | 3D-Mixed |
| φ | Dihedral angle | Steric |
| δ | Electron density | Electronic |
| E_stb | The bond stretch-bend cross-term potential energy descriptor calculated from stored 3D conformations | Thermodynamic |
| DRY | Interaction energy value of hydrophobic probe | 3D-Mixed |
| BCUT_SMR_0 | BCUT descriptors using atomic contribution to molar refractivity | Steric-electronic |