QSAR Builder
Quantitative Structure-Activity Relationship (QSAR) models are statistical models relating chemical structures to observed biological activitiies. A model is defined in this tab as a pair of features (e.g., ECFP6 fingerprints) and a machine learning algoritm (e.g., Random Forest). A QSAR model can be built by selecting a dataset, feature set, and machine learning algorithm and pressing the "Build QSAR" button. Depending on numerous factors, modeling training can take a while. Therefore, models are submitted as "jobs" and the progressed can be viewed by refreshing your browser.
Trained Models
| Model | Type | Classification-Accuracy | Classification-F1 Score | Classification-Precision | Classification-Recall | Classification-Specificity | Regression-R2 Score | Regression-Max Error | Regression-Mean Squared Error | Regression-Mean Absolute Percentage Error | Regression-Pinball Score |
|---|---|---|---|---|---|---|---|---|---|---|---|
| AID_743122_CU_ND-FCFP6-RF | Classification | 0.81 | 0.46 | 0.35 | 0.7 | 0.82 | None | None | None | None | None |
| AID_743122_CU_ND-ECFP6-RF-Classification | Classification | 0.83 | 0.48 | 0.37 | 0.69 | 0.85 | None | None | None | None | None |
| AID_743122_CU_ND_curated-ECFP6-RF-Classification | Classification | 0.83 | 0.49 | 0.37 | 0.69 | 0.84 | None | None | None | None | None |
| AMES_curated-RDKit-RF | Classification | 0.8 | 0.76 | 0.79 | 0.74 | 0.85 | None | None | None | None | None |
| AMES_curated-RDKit-SVM | Classification | 0.82 | 0.79 | 0.81 | 0.76 | 0.87 | None | None | None | None | None |
| AMES_curated-ECFP6-RF-Classification | Classification | 0.79 | 0.73 | 0.81 | 0.66 | 0.88 | None | None | None | None | None |
| Hepatotoxicity_curated-RDKit-SVM | Classification | 0.7 | 0.79 | 0.73 | 0.87 | 0.38 | None | None | None | None | None |
| Hepatotoxicity_curated-ECFP6-RF-Classification | Classification | 0.67 | 0.75 | 0.76 | 0.74 | 0.54 | None | None | None | None | None |
| ToTest_AID_1259248-ECFP6-RF-Classification | Classification | 0.86 | 0.29 | 0.23 | 0.39 | 0.9 | None | None | None | None | None |
| Training_OcTox-FCFP6-RF | Classification | 0.47 | 0.41 | 0.42 | 0.4 | 0.53 | None | None | None | None | None |
| Training_OcTox-ECFP6-RF | Classification | 0.56 | 0.48 | 0.54 | 0.43 | 0.68 | None | None | None | None | None |
| mrp1_test-ECFP6-RF-Regression | Regression | None | None | None | None | None | 0.61 | 3.65 | 0.31 | 0.08 | 0.46 |
| mrp1_test-ECFP6-kNN-Regression | Regression | None | None | None | None | None | 0.58 | 3.9 | 0.34 | 0.08 | 0.43 |
| mrp1_test-ECFP6-SVM-Regression | Regression | None | None | None | None | None | -0.03 | 3.08 | 0.83 | 0.13 | -0.0 |
| mrp1_test-FCFP6-RF-Regression | Regression | None | None | None | None | None | 0.6 | 3.56 | 0.32 | 0.08 | 0.44 |
| mrp1_test-FCFP6-kNN-Regression | Regression | None | None | None | None | None | 0.55 | 3.08 | 0.36 | 0.08 | 0.41 |
| mrp1_test-FCFP6-SVM-Regression | Regression | None | None | None | None | None | -0.03 | 3.08 | 0.83 | 0.13 | -0.0 |
| mrp1_test-RDKit-RF-Regression | Regression | None | None | None | None | None | 0.58 | 3.47 | 0.34 | 0.08 | 0.43 |
| mrp1_test-RDKit-kNN-Regression | Regression | None | None | None | None | None | 0.49 | 4.12 | 0.41 | 0.08 | 0.4 |
| mrp1_test-RDKit-SVM-Regression | Regression | None | None | None | None | None | -3.5315319965594536e+122 | 3.220328948679651e+62 | 2.8412379555353937e+122 | 1.6853522516673343e+59 | -1.1752412004335727e+60 |
| sample_dataset-ECFP6-RF-Regression | Regression | None | None | None | None | None | -0.19 | 2.77 | 0.64 | 2.0 | -0.08 |
| sample_dataset-ECFP6-kNN-Regression | Regression | None | None | None | None | None | -0.65 | 3.33 | 0.88 | 3.13 | -0.28 |
| sample_dataset-ECFP6-SVM-Regression | Regression | None | None | None | None | None | -0.91 | 3.24 | 1.02 | 2.99 | -0.36 |
| sample_dataset-FCFP6-RF-Regression | Regression | None | None | None | None | None | -0.15 | 2.45 | 0.61 | 2.09 | -0.06 |
| sample_dataset-FCFP6-kNN-Regression | Regression | None | None | None | None | None | -0.9 | 3.08 | 1.01 | 3.24 | -0.36 |
| sample_dataset-FCFP6-SVM-Regression | Regression | None | None | None | None | None | -1.95 | 3.94 | 1.57 | 3.85 | -0.71 |
| sample_dataset-RDKit-RF-Regression | Regression | None | None | None | None | None | -0.12 | 2.37 | 0.61 | 2.25 | -0.05 |
| sample_dataset-RDKit-kNN-Regression | Regression | None | None | None | None | None | -0.62 | 2.89 | 0.88 | 3.71 | -0.27 |
| sample_dataset-RDKit-SVM-Regression | Regression | None | None | None | None | None | -8.288409609365975e+29 | 1.2179588041488396e+16 | 4.495223177586883e+29 | 54276239044069.53 | -64213271410359.18 |
| test_UploadDataset-ECFP6-RF-Classification | Classification | 0.81 | 0.51 | 0.45 | 0.58 | 0.86 | None | None | None | None | None |