Table 2.
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 |