a) Upload training data with SDF file
demo data: demo_classification.sdf, demo_regression.sdf
b) Select a target from ChEMBL (version 24)：
| Pref Name | Organism | ChEMBLID | Inactives | Actives | Total |
|---|
12 types of molecular fingerprints implemented in PaDEL are supported here.
Current user id:
ou have no user ID, please create a one.Y
| Metrics | Accuracy | Recall | Precision | F1 | MCC | AUC |
|---|---|---|---|---|---|---|
| Values | 0.78 | 0.8 | 0.6 | 0.7 | 0.5 | 0.8 |