Observed and predicted data for molecules in the validation test set
Name | Observed MIC | ChemTree Single-Tree | ChemTree 100-Trees | Cerius2 Tree | ChemTree and Cerius2 Descriptors | Logistic Model Trees | Logistic Model Regression |
|---|---|---|---|---|---|---|---|
| Hydrastinine | No | 0.29 | 0.28 | 0 | 0.2 | 0 | 0 |
| (+)-β-Hydrastine | Yes | 1 | 0.82 | 1 | 0.88 | 1 | 1 |
| (−)-β-Hydrastine | Yes | 1 | 0.82 | 1 | 0.88 | 1 | 1 |
| DDB+ | Yes | 1 | 0.62 | 1 | 0.82 | 1 | 1 |
| Olopatadine | No | 0.29 | 0.29 | 0 | 0.43 | 0 | 0 |
| Olopatadine M1 | No | 1 | 0.8 | 0 | 0.61 | 0 | 0 |
| KCNQ2 opener* | No | 0 | 0.43 | 0 | 0.47 | 0 | 0 |
| Roxithromycin | Yes | 1 | 0.99 | 1 | 0.99 | 1 | 1 |
| Roxithromycin M1 | Yes | 1 | 0.99 | 1 | 0.94 | 1 | 1 |
| Roxithromycin M2 | Yes | 1 | 0.99 | 0 | 0.99 | 1 | 1 |
| Roxithromycin M3 | Yes | 1 | 0.99 | 0 | 0.99 | 1 | 1 |
| Miocamycin | No | 1 | 0.98 | 1 | 0.93 | 1 | 1 |
↵* (S)-N-[1-(4-fluoro-3-morpholin-4-ylphenyl)ethyl]-3-(4-fluorophenyl) acrylamide.