Table 2.
Brief description of the descriptors used in the PLS and nonlinear neural network analyses
| Descriptor | Definition | Typec |
|---|---|---|
| Ram a, b | Ramification index. | 1 |
| DISPp a | d COMMA2 value/weighted by atomic polarizabilities. | 2 |
| HATS5u a | Leverage-weighted autocorrelation of lag 5/unweighted. | 3 |
| R5u a | R autocorrelation of lag 5/unweighted. | 3 |
| R1v+ a | R maximal autocorrelation of lag 1/weighted by atomic van der Waals volumes. | 3 |
| R5v+ a | R maximal autocorrelation of lag 5/weighted by atomic van der Waals volumes. | 3 |
| R5e+ a | R maximal autocorrelation of lag 5/weighted by atomic Sanderson electronegativities. | 3 |
| R4u+ a | R maximal autocorrelation of lag 4/unweighted. | 3 |
| PW5 a, b | Path/walk 5-Randic shape index. | 1 |
| LP1 b | Lovasz-Pelikan index [leading eigenvalue]. | 1 |
| SEige b | Eigenvalue sum from electronegativity weighted distance matrix. | 1 |
| VEp2 b | Average eigenvector coefficient sum from polarizability weighted distance matrix. | 1 |
| DISPm a, b | d COMMA2 value/weighted by atomic masses. | 2 |
| G(N..N)a, b | Sum of geometrical distances between N..N. | 2 |
| H7m b | H autocorrelation of lag 7/weighted by atomic masses. | 3 |
| RCON a, b | Randic-type R matrix connectivity. | 3 |
| R1p+ b | R maximal autocorrelation of lag 1/weighted by atomic polarizabilities. | 3 |
| HOMT b | HOMA (harmonic oscillator model of aromaticity index) total. | 4 |
| G1u b | 1st component symmetry directional WHIM Index/unweighted. | 5 |
a
Descriptor used in the PLS model
b
Descriptor used in the neural network models.
c
1. Topological; 2. Geometrical; 3. GETAWAY; 4. Aromaticity indices; 5. WHIM