From: Transformer-CNN: Swiss knife for QSAR modeling and interpretation
Dataset | Descriptor based methodsa | SMILES based (augm = 10)2 | Transformer-CNN, no augm | Transformer-CNN, augm = 10 | CDDD descriptorsb |
---|---|---|---|---|---|
HIV | 0.82 | 0.78 | 0.81 | 0.83 | 0.74 |
AMES | 0.86 | 0.88 | 0.86 | 0.89 | 0.86 |
BACE | 0.88 | 0.89 | 0.89 | 0.91 | 0.9 |
Clintox | 0.77 ± 0.03 | 0.76 ± 0.03 | 0.71 ± 0.02 | 0.77 ± 0.02 | 0.73 ± 0.02 |
Tox21 | 0.79 | 0.83 | 0.81 | 0.82 | 0.82 |
BBBP | 0.90 | 0.91 | 0.9 | 0.92 | 0.89 |
JAK3 | 0.79 ± 0.02 | 0.8 ± 0.02 | 0.70 ± 0.02 | 0.78 ± 0.02 | 0.76 ± 0.02 |
BioDeg | 0.92 | 0.93 | 0.91 | 0.93 | 0.92 |
RP AR | 0.85 | 0.87 | 0.83 | 0.87 | 0.86 |