| data: | |
| resource: data/ChEMBL_IC50_CYP3A4_CHEMBL340_aggregated.parquet | |
| type: intake | |
| input_col: OPENADMET_CANONICAL_SMILES | |
| target_cols: | |
| - pchembl_value_mean | |
| metadata: | |
| authors: Devany West | |
| email: devany.west@omsf.io | |
| biotargets: | |
| - CYP3A4 | |
| build_number: 0 | |
| description: predicting CYP3A4 IC50 with lgbm model | |
| driver: sklearn | |
| name: lgbm | |
| tag: openadmet-IC50 | |
| tags: | |
| - openadmet | |
| - release | |
| - IC50 | |
| version: v1 | |
| procedure: | |
| feat: | |
| type: FingerprintFeaturizer | |
| params: | |
| fp_type: "ecfp:4" | |
| model: | |
| type: LGBMRegressorModel | |
| split: | |
| type: ShuffleSplitter | |
| params: | |
| random_state: 42 | |
| train_size: 0.8 | |
| val_size: 0.0 | |
| test_size: 0.2 | |
| train: | |
| type: SKLearnBasicTrainer | |
| report: | |
| eval: | |
| - type: RegressionMetrics | |
| params: | |
| axes_labels: | |
| - True IC50 | |
| - Predicted IC50 | |
| max_val: 10 | |
| min_val: 3 | |
| pXC50: true | |
| title: CYP3A4 True vs Predicted IC50 | |
| - type: SKLearnRepeatedKFoldCrossValidation | |
| params: | |
| axes_labels: | |
| - True IC50 | |
| - Predicted IC50 | |
| max_val: 10 | |
| min_val: 3 | |
| n_repeats: 5 | |
| n_splits: 5 | |
| pXC50: true | |
| random_state: 42 | |
| title: CYP3A4 True vs Predicted IC50 |