Table 4.
The top 10 physical descriptors and their absolute weight ratio from the Lasso model
| Name | Description | Block | Ratio |
|---|---|---|---|
| AVS_B(i) | average vertex sum from Burden matrix weighted by ionization potential | 2D matrix-based descriptors | 0.0684 |
| NssCH2 | number of atoms of type ssCH2 | atom-type E-state indices | 0.0272 |
| F02[C-N] | frequency of C–NA topological distance 2 | 2D atom pairs | 0.0181 |
| nHM | number of heavy atoms | constitutional indices | 0.0145 |
| BIC2 | bond information content index (neighborhood symmetry of 2-order) | information indices | 0.0138 |
| NsCH3 | number of atoms of type sCH3 | atom-type E-state indices | 0.0137 |
| B03[F-F] | presence/absence of F–F at topological distance 3 | 2D atom pairs | 0.0120 |
| nCq | number of total quaternary C(sp3) | functional group counts | 0.0113 |
| nCrs | number of ring secondary C(sp3) | functional group counts | 0.0098 |
| C-006 | CH2RX | atom-centered fragments | 0.0097 |