From: Topology-enhanced molecular graph representation for anti-breast cancer drug selection
Model | Dataset | Precision | Recall | F1 |
---|---|---|---|---|
Discrete molecular descriptor representation (w/o) | MN | 0.8942 | 0.8763 | 0.8823 |
HOB | 0.8392 | 0.8550 | 0.8439 | |
hERG | 0.8547 | 0.8631 | 0.8561 | |
CYP3A4 | 0.9274 | 0.9104 | 0.8967 | |
Caco-2 | 0.8584 | 0.8722 | 0.8646 | |
Molecular graph representation (w/o) | MN | 0.7986 | 0.7316 | 0.7471 |
HOB | 0.8006 | 0.8348 | 0.8219 | |
hERG | 0.7618 | 0.7092 | 0.7153 | |
CYP3A4 | 0.8718 | 0.8026 | 0.8193 | |
Caco-2 | 0.8162 | 0.8023 | 0.8025 | |
ABCD-GGNN | MN | 0.9255 | 0.9613 | 0.9430 |
HOB | 0.8637 | 0.8804 | 0.8712 | |
hERG | 0.8914 | 0.8839 | 0.8842 | |
CYP3A4 | 0.9474 | 0.9163 | 0.9355 | |
Caco-2 | 0.8828 | 0.8832 | 0.8829 |