Table 5. Important Molecular Descriptor Features from the First Three Principal Componentsa.
| feature index (loading) | description | average score from 10 Gen-1 inhibitors | average score from 9 Gen-2 inhibitors | trihydroxysterol (our candidate) | butyl ganoderic acid B (our candidate) | |
|---|---|---|---|---|---|---|
| PC1 | feature 67 (0.378) | hybridization = sp3 | 2.11 ± 0.09 | 0.63 ± 0.39 | 2.97 | 2.29 |
| PC1 | feature 66 (−0.390) | hybridization = sp2 | 0.98 ± 0.11 | 2.59 ± 0.38 | 0.23 | 0.85 |
| PC1 | feature 70 (−0.375) | is aromatic | 0.06 ± 0.13 | 2.21 ± 0.44 | 0.0 | 0.0 |
| PC2 | feature 46 (0.396) | degree = 1 | 0.90 ± 0.07 | 0.44 ± 0.07 | 0.84 | 1.02 |
| PC2 | feature 71 (0.298) | total number of hydrogens = 0 | 0.93 ± 0.06 | 1.72 ± 0.14 | 0.32 | 1.17 |
| PC2 | feature 56 (0.293) | implicit valence = 0 | 0.93 ± 0.06 | 1.73 ± 0.14 | 0.32 | 1.17 |
| PC3 | feature 2 (0.426) | is a N atom | 0.05 ± 0.06 | 0.56 ± 0.20 | 0.0 | 0.0 |
| PC3 | feature 3 (−0.189) | is an O atom | 0.65 ± 0.05 | 0.25 ± 0.13 | 0.26 | 0.63 |
a
Feature vector components of interest were compared between two generations of inhibitors and the screened candidate in this study.