From: Open-source QSAR models for pKa prediction using multiple machine learning approaches
Data option | Dataset | Feature sets | Number of features | Train | Fivefold CV | Test | |||
---|---|---|---|---|---|---|---|---|---|
R2 | RMSE | Q2 | RMSE | R2 | RMSE | ||||
1 | Acidic | Continuous + MACCS | 1408 | 0.98 | 0.43 | 0.75 | 1.71 | 0.80 | 1.51 |
2 | Acidic | Continuous + MACCS | 1408 | 0.98 | 0.52 | 0.74 | 1.73 | 0.79 | 1.54 |
2 | Acidic | Fingerprints | 1190 | 0.98 | 0.48 | 0.71 | 1.82 | 0.79 | 1.55 |
1 | Acidic | Fingerprints | 1190 | 0.99 | 0.39 | 0.71 | 1.81 | 0.78 | 1.59 |
2 | Acidic | MACCS | 166 | 0.96 | 0.64 | 0.71 | 1.82 | 0.77 | 1.61 |
2 | Basic | Fingerprints | 1190 | 0.98 | 0.48 | 0.75 | 1.63 | 0.77 | 1.57 |
1 | Basic | MACCS | 166 | 0.97 | 0.53 | 0.74 | 1.69 | 0.77 | 1.59 |
1 | Basic | Continuous + MACCS | 1481 | 0.98 | 0.45 | 0.75 | 1.64 | 0.76 | 1.59 |
2 | Basic | Continuous + MACCS | 1481 | 0.97 | 0.56 | 0.73 | 1.71 | 0.76 | 1.60 |
2 | Basic | MACCS | 166 | 0.97 | 0.58 | 0.75 | 1.65 | 0.74 | 1.65 |
1 | Combined | Continuous + MACCS | 1408 | 0.97 | 0.52 | 0.65 | 1.90 | 0.75 | 1.61 |
1 | Combined | Fingerprints | 1190 | 0.97 | 0.55 | 0.62 | 1.98 | 0.73 | 1.68 |
2 | Combined | Continuous + MACCS | 1408 | 0.97 | 0.55 | 0.67 | 1.84 | 0.72 | 1.69 |
1 | Combined | MACCS | 166 | 0.97 | 0.57 | 0.62 | 1.99 | 0.72 | 1.70 |
2 | Combined | MACCS | 166 | 0.97 | 0.52 | 0.63 | 1.94 | 0.70 | 1.76 |