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Table 3 Name, definition, category and class of molecular descriptors

From: In silico design and molecular docking study of CDK2 inhibitors with potent cytotoxic activity against HCT116 colorectal cancer cell line

Name Definition Category Class
nS Number of sulfur atoms Atom count descriptor 2D
GATS5s Geary autocorrelation—lag 5/weighted by I state Autocorrelation descriptor 2D
VR1_Dze Randic-like eigenvector-based index from Barysz matrix/weighted by Sanderson electronegativities Barysz matrix descriptor 2D
ETA_dBetaP A measure of relative unsaturation content relative to molecular size Extended topochemical atom descriptor 2D
L3i 3rd component size directional WHIM index/weighted by relative first ionization potential PaDEL WHIM descriptor 3D