From: Open-source QSAR models for pKa prediction using multiple machine learning approaches
Model | Acidic | Basic | ||||||
---|---|---|---|---|---|---|---|---|
Data option | Feature set | R2 | RMSE | Data option | Feature set | R2 | RMSE | |
SVM | 1 | Fingerprints + counts | 0.72 | 1.80 | 2 | Fingerprints + counts | 0.78 | 1.53 |
XGB | 1 | Fingerprints | 0.75 | 1.68 | 2 | Fingerprints | 0.73 | 1.69 |
DNN | 1 | Continuous + MACCS | 0.80 | 1.51 | 2 | Fingerprints | 0.77 | 1.57 |