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Bulletin of the National Research Centre

Table 10 Definition of descriptors and their classes for the model

From: QSAR, molecular docking studies, ligand-based design and pharmacokinetic analysis on Maternal Embryonic Leucine Zipper Kinase (MELK) inhibitors as potential anti-triple-negative breast cancer (MDA-MB-231 cell line) drug compounds

Name

Definition

Class

Mean effect

ATSC6i

Centered Broto-Moreau autocorrelation—lag 6/weighted by first ionization potential

2D

0.9884

ATSC8i

Centered Broto-Moreau autocorrelation-lag 8/weighted by first ionization potential

2D

0.0262

GATS5s

Geary autocorrelation-lag 5/weighted by L I-state

2D

0.0695

VR1_Dze

Randic-like eigenvector-based index from Barysz matrix/weighted by Sanderson electronegativities

2D

0.0166

C2SP3

Singly bound carbon bound to two other carbons

2D

−0.1006

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