Table 1 Notation and brief description of the molecular descriptors involved in the QSAR models for AD
From: QSAR analysis on tacrine-related acetylcholinesterase inhibitors
Molecular descriptor | Type | Description |
|---|---|---|
Mor 06v | 3D-MoRSE | 3D-MoRSE - signal 06/weighted by atomic van der Waals volumes |
Mor 09u | 3D-MoRSE - signal 09/unweighted | |
Mor 27e | 3D-MoRSE - signal 27/weighted by atomic Sanderson electronegativities | |
G 1u | WHIM | 1st component symmetry directional WHIM index/unweighted |
Eu 2 | 2nd component accessibility directional WHIM index/unweighted | |
GATS 2e | 2D- Autocorrelations | Geary autocorrelation of lag 2/weighted by atomic Sanderson electronegativities |
MATS 1m | Moran autocorrelation of lag 1/weighted by atomic masses | |
R 5e | GETAWAY | R autocorrelation of lag 5/weighted by atomic Sanderson electronegativities |
HATS 6m | leverage-weighted autocorrelation of lag 6/weighted by atomic masses | |
R 3m+ | R maximal autocorrelation of lag 3/weighted by atomic masses | |
R 2m+ | R maximal autocorrelation of lag 2/weighted by atomic masses | |
R 5e+ | R maximal autocorrelation of lag 5/weighted by atomic Sanderson electronegativities | |
nNHR | Constitutional | number of secondary amines (aliphatic) |
AMW | average molecular weight | |
X 1A | Topological | average connectivity index chi-1 |
MPC 09 | molecular path count of order 09 | |
Qmean | Charge | mean absolute charge (charge polarization) |
BELm 2 | BCUT | lowest eigenvalue number 2 of Burden matrix/weighted by atomic masses |
MEcc | Geometrical | molecular eccentricity |
RDF 020m | RDF | Radial Distribution Function - 2.0/weighted by atomic masses |