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Table 6 The top-ranking molecular descriptors in EC50 datasets

From: Quantitative prediction model for affinity of drug–target interactions based on molecular vibrations and overall system of ligand-receptor

Molecular descriptors

Important scores

Concrete meaning

JGI5

0.96

Mean topological charge index of order 5

minaaSe

0.94

Minimum atom-type E-State: aSea

maxaaS

0.91

Maximum atom-type E-State: aSa

minHsSH

0.91

Minimum atom-type H E-State: -SH

maxssssSn

0.88

Maximum atom-type E-State: > Sn < 

nHdsCH

0.87

Count of atom-type H E-State: = CH-

maxsNH2

0.86

Maximum atom-type E-State: -NH2

maxssPH

0.86

Maximum atom-type E-State: -PH-

ETA_Beta_s

0.86

A measure of electronegative atom count of molecule

maxddssSe

0.86

Maximum atom-type E-State: = Se =