Skip to main content

Table 1 Top 20 features with a high correlation

From: Computational determination of hERG-related cardiotoxicity of drug candidates

Descriptor Coeff. Description
nRNR2 0.229 Number of tertiary amines (aliphatic)
Wap 0.215 All-path Wiener index
F02[C-C] 0.212 Frequency of C - C at topological distance 2
F03[C-C] 0.212 Frequency of C - C at topological distance 3
nC 0.211 Number of carbon atoms
F04[C-C] 0.210 Frequency of C - C at topological distance 4
D/Dtr06 0.208 Distance/detour ring index of order 6
ATSC5v 0.207 Centred Broto–Moreau autocorrelation of lag 5 (weighted by van der Waals volume)
F01[C-C] 0.205 Frequency of C - C at topological distance 1
SpDiam_Dt 0.205 Spectral diameter from detour matrix
SpAD_Dt 0.204 Spectral absolute deviation from detour matrix
SpPos_Dt 0.204 Spectral positive sum from detour matrix
N-068 0.203 Atom-centered fragment: Al3-N
Wi_Dt 0.203 Wiener-like index from detour matrix (detour index)
SpMax_Dt 0.203 Leading eigenvalue from detour matrix
TI1_L 0.203 First Mohar index from Laplace matrix
H_Dz(p) 0.202 Harary-like index from Barysz matrix (weighted by atomic number)
IDET 0.202 Total information content on the distance equality
F10[C-C] 0.202 Frequency of C - C at topological distance 10
nR06 0.201 Number of six-membered rings