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. 2024 Sep 26;16(19):2731. doi: 10.3390/polym16192731

Table 2.

Descriptors involved in the GBR models and their corresponding definition.

Descriptor GBR_A GBR_B Definition and Scope Descriptor Type
N% X percentage of N atoms Constitutional Indices
J_Dz(p) X Balaban-like index from Barysz matrix weighted by polarizability 2D matrix-based descriptors
P_VSA_e_3 X P_VSA-like on Sanderson electronegativity, bin 3 P_VSA-like descriptors
P_VSA_i_1 X P_VSA-like on ionization potential, bin 1 P_VSA-like descriptors
AVS_Coulomb X Average vertex sum from
Coulomb matrix
3D matrix-based descriptors
TDB09m X X 3D Topological distance-based descriptors lag 9 weighted by mass 3D autocorrelations
HATS2p X leverage-weighted autocorrelation of lag 2/weighted by polarizability GETAWAY descriptors
MLOGP2 X X squared Moriguchi octanol–water partition coeff. (logP^2) Molecular properties
GATS2s X Geary autocorrelation of
lag 2 weighted by I-state
2D autocorrelations
Eig08_AEA (ri) X Eigen value n. 8 from augmented edge adjacency mat. weighted
by resonance integral
Edge adjacency indices
RTs+ X R maximal index/
weighted by I-state
GETAWAY descriptors
WHALES60_Rem X WHALES Remoteness (Rem) (percentile 60) WHALES descriptors