From: Open-source QSAR models for pKa prediction using multiple machine learning approaches
Data option | Dataset | Feature sets | Number of features | Train | Test | ||
---|---|---|---|---|---|---|---|
R2 | RMSE | R2 | RMSE | ||||
1 | Acidic | Fingerprints (D1) | 4901 | 0.684 | 1.865 | 0.754 | 1.679 |
1 | Acidic | Fingerprints (D2) | 4234 | 0.673 | 1.897 | 0.739 | 1.728 |
1 | Acidic | MACCS (D2) | 145 | 0.658 | 1.951 | 0.725 | 1.775 |
1 | Acidic | Fingerprints (D3) | 1663 | 0.655 | 1.948 | 0.710 | 1.825 |
1 | Acidic | MACCS (D1) | 153 | 0.657 | 1.953 | 0.706 | 1.834 |
2 | Basic | Fingerprints (D2) | 4009 | 0.752 | 1.540 | 0.728 | 1.694 |
2 | Basic | Fingerprints (D1) | 4665 | 0.749 | 1.551 | 0.723 | 1.709 |
2 | Basic | PUBCHEM (D2) | 488 | 0.727 | 1.622 | 0.720 | 1.718 |
2 | Basic | MACCS (D3) | 98 | 0.714 | 1.663 | 0.714 | 1.736 |
2 | Basic | MACCS (D1) | 153 | 0.734 | 1.601 | 0.712 | 1.744 |