hERG-Pred: Prediction of blocking hERG channels
Download the data (CSV and SD files) which were used for training of the models
The data on chemical structures and quantitative values of endpoints (the percentage of inhibition (inhibition %); 50% inhibitory concentration, IC50; inhibition constant, Ki) of compounds interacting with hERG channels were extracted from the ChEMBL database (version 24). A median value was calculated for the compounds having multiple values for appropriate endpoints.
The results of the quantitative prediction for the pIC50 and pKi calculated by 5-fold CV.
| End-point | Number of compounds | Interval of values | Mean | R2 | RMSE | AD, % |
|---|---|---|---|---|---|---|
| pIC50 | 4987 | [2.2:9.9] | 5.4 | 0.551 | 0.602 | 97.9 |
| pKi | 1180 | [3.9:9.6] | 5.9 | 0.574 | 0.608 | 99.4 |
The results of SAR prediction at 5-fold CV for classification exact and inexact data of IC50, Ki and Inhibition % values.
| End-point | Number of active/inactive compounds | Sensitivity | Specificity | BA | AD, % |
|---|---|---|---|---|---|
| IC50 , nM | 1246/6257 | 0.812 | 0.820 | 0.816 | 99.9 |
| Ki , nM | 511/969 | 0.798 | 0.777 | 0.787 | 100.0 |
| Inhibition, % | 1976/791 | 0.765 | 0.777 | 0.771 | 100.0 |