Table 1.
Notation and brief description of the molecular descriptors involved in the QSAR models for AD
| Molecular descriptor | Type | Description |
|---|---|---|
| Mor06v | 3D-MoRSE | 3D-MoRSE - signal 06/weighted by atomic van der Waals volumes |
| Mor09u | 3D-MoRSE - signal 09/unweighted | |
| Mor27e | 3D-MoRSE - signal 27/weighted by atomic Sanderson electronegativities | |
| G1u | WHIM | 1st component symmetry directional WHIM index/unweighted |
| Eu2 | 2nd component accessibility directional WHIM index/unweighted | |
| GATS2e | 2D- Autocorrelations | Geary autocorrelation of lag 2/weighted by atomic Sanderson electronegativities |
| MATS1m | Moran autocorrelation of lag 1/weighted by atomic masses | |
| R5e | GETAWAY | R autocorrelation of lag 5/weighted by atomic Sanderson electronegativities |
| HATS6m | leverage-weighted autocorrelation of lag 6/weighted by atomic masses | |
| R3m + | R maximal autocorrelation of lag 3/weighted by atomic masses | |
| R2m + | R maximal autocorrelation of lag 2/weighted by atomic masses | |
| R5e + | R maximal autocorrelation of lag 5/weighted by atomic Sanderson electronegativities | |
| nNHR | Constitutional | number of secondary amines (aliphatic) |
| AMW | average molecular weight | |
| X1A | Topological | average connectivity index chi-1 |
| MPC09 | molecular path count of order 09 | |
| Qmean | Charge | mean absolute charge (charge polarization) |
| BELm2 | BCUT | lowest eigenvalue number 2 of Burden matrix/weighted by atomic masses |
| MEcc | Geometrical | molecular eccentricity |
| RDF020m | RDF | Radial Distribution Function - 2.0/weighted by atomic masses |