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Table 3 Molecular properties utilized in the MLR model

From: QSAR, simulation techniques, and ADMET/pharmacokinetics assessment of a set of compounds that target MAO-B as anti-Alzheimer agent

S/No

Identity of molecular properties

Descriptor sign

Class

% Contribution

1

An averaged Moreau-Broto autocorrelation of lag 1 weighted by vdw volume

AATS1v

2D

48%, and negative contribution (0.08492)

2

An averaged Moreau-Broto autocorrelation of lag 3 weighted by vdw volume

AATS3v

2D

34%, and positive contribution (0.07988)

3

A Geary autocorrelation coefficient lag1 which is weighted by atomic mass

GATS4m

2D

12%, and negative contribution (6.73046)

4

Geary autocorrelation—lag 6/weighted by atomic Sanderson electronegativities

GATS6e

2D

6%, and negative contribution (2.84241)