× Warning!Your browser version is too low, please download IE9 and above or other browsers.

1. Model type

2. Dataset preparation

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

3. Feature generation

12 types of molecular fingerprints implemented in PaDEL are supported here.

4. Hyper-parameters

Current user id:

ou have no user ID, please create a one.Y

1. Hyper-parameters
2. Model performance
Metrics Accuracy Recall Precision F1 MCC AUC
Values 0.78 0.8 0.6 0.7 0.5 0.8