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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