Table 4. Summary of top 20 features from the ERβ model along with their corresponding SMARTS patterns and description.
The top features were obtained from the feature importance plot of the RF model.
| Features | SMARTS pattern | Substructure description |
|---|---|---|
| PubChemFP392 | N(~C)(~C)(~H) | N-methylmethanamine |
| PubChemFP697 | C-C-C-C-C-C(C)-C | 2-methylheptane |
| PubChemFP451 | C(-N)(=O) | Formamide |
| PubChemFP439 | C(-C)(-N)(=O) | Acetamide |
| PubChemFP777 | CC1CCC(O)CC1 | 4-methylphenol |
| PubChemFP393 | N(~C)(~H) | Methanamine |
| PubChemFP714 | Cc1ccc(O)cc1 | 4-methylphenol |
| PubChemFP299 | N-H | Lambda1-azane |
| PubChemFP450 | C(-N)(=N) | Methanimidamide |
| PubChemFP645 | O=C-N-C-C | N-ethylformamide |
| PubChemFP15 | >= 2 N | Greater than or equal to two nitrogen atoms |
| PubChemFP259 | >= 3 aromatic rings | Greater than or equal to three aromatic rings |
| PubChemFP617 | C-C-C-O-[#1] | Propan-1-ol |
| PubChemFP375 | C(~N)(~N) | Methanediamine |
| PubChemFP699 | O-C-C-C-C-C(C)-C | 5-methylhexan-1-ol |
| PubChemFP646 | O=C-N-C-[#1] | N-methylformamide |
| PubChemFP696 | C-C-C-C-C-C-C-C | Octane |
| PubChemFP687 | O=C-C-C-C=O | Butanedial |
| PubChemFP599 | [#1]-C-C=C-[#1] | Prop-1-ene |
| PubChemFP406 | O(~C)(~H) | Methanol |