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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 =