Open Access
Table 1
The top 20 variables that have the greatest influence on biological activity
| Molecular descriptor variables | Description | Contribution | Ranking |
|---|---|---|---|
| ATSc3 | ATS autocorrelation descriptor, weighted by charges | 0.020 2 | 1 |
| BCUTc-1h | nlow highest partial charge weighted BCUTS | 0.019 5 | 2 |
| minHBa | Minimum E-States for (strong) Hydrogen Bond acceptors | 0.018 7 | 3 |
| ATSc2 | ATS autocorrelation descriptor, weighted by charges | 0.017 6 | 4 |
| BCUTc-1l | nhigh lowest partial charge weighted BCUTS | 0.017 5 | 5 |
| BCUTp-1l | nhigh lowest polarizability weighted BCUTS | 0.017 2 | 6 |
| gmin | Minimum E-State | 0.017 1 | 7 |
| VP-7 | Valence path, order 7 | 0.017 1 | 8 |
| gmax | Maximum E-State | 0.016 7 | 9 |
| maxHBa | Maximum E-States for (strong) Hydrogen Bond acceptors | 0.016 7 | 10 |
| MDEC-22 | Molecular distance edge between all secondary carbons | 0.016 6 | 11 |
| minaasC | Minimum atom-type E-State: :C:- | 0.016 6 | 12 |
| ETA_Shape_P | Shape index P | 0.016 1 | 13 |
| hmax | Maximum H E-State | 0.015 2 | 14 |
| MAXDN | Maximum negative intrinsic state difference in the molecule (related to the nucleophilicity of the molecule) | 0.015 1 | 15 |
| minaaCH | Minimum atom-type E-State: :CH: | 0.015 0 | 16 |
| ETA_BetaP_s | A measure of electronegative atom count of the molecule relative to molecular size | 0.015 0 | 17 |
| MAXDN2 | Maximum negative intrinsic state difference in the molecule (related to the nucleophilicity of the molecule) | 0.014 9 | 18 |
| SPC-6 | Simple path cluster, order 6 | 0.014 8 | 19 |
| SP-6 | Simple path, order 6 | 0.014 7 | 20 |
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