From: Topology-enhanced molecular graph representation for anti-breast cancer drug selection
Model | Dataset | Precision | Recall | F1 | AUC | AUPR |
---|---|---|---|---|---|---|
SVM | MN | 0.7843 | 0.6709 | 0.6943 | 0.7957 | 0.8209 |
HOB | 0.7733 | 0.7498 | 0.7607 | 0.8104 | 0.6239 | |
hERG | 0.8080 | 0.7589 | 0.7791 | 0.8239 | 0.8494 | |
CYP3A4 | 0.8397 | 0.7998 | 0.8133 | 0.8518 | 0.8591 | |
Caco-2 | 0.8453 | 0.7807 | 0.8068 | 0.8552 | 0.7525 | |
BiLSTM | MN | 0.8226 | 0.7310 | 0.7537 | 0.8195 | 0.7731 |
HOB | 0.7462 | 0.7008 | 0.7165 | 0.7711 | 0.7337 | |
hERG | 0.8350 | 0.7914 | 0.7968 | 0.8452 | 0.8196 | |
CYP3A4 | 0.8838 | 0.8627 | 0.8741 | 0.9129 | 0.8952 | |
Caco-2 | 0.8134 | 0.7954 | 0.8021 | 0.8533 | 0.8258 | |
Graph-CNN | MN | 0.8629 | 0.8293 | 0.8461 | 0.8710 | 0.8623 |
HOB | 0.8110 | 0.7635 | 0.7824 | 0.8369 | 0.8061 | |
hERG | 0.8495 | 0.8690 | 0.8556 | 0.9081 | 0.8585 | |
CYP3A4 | 0.8913 | 0.8827 | 0.8840 | 0.9304 | 0.8731 | |
Caco-2 | 0.8479 | 0.8227 | 0.8306 | 0.8740 | 0.8881 | |
ABCD-GGNN | MN | 0.9255 | 0.9613 | 0.9430 | 0.9714 | 0.9862 |
HOB | 0.8637 | 0.8804 | 0.8712 | 0.9130 | 0.9273 | |
hERG | 0.8914 | 0.8839 | 0.8842 | 0.9303 | 0.9456 | |
CYP3A4 | 0.9474 | 0.9163 | 0.9355 | 0.9487 | 0.9322 | |
Caco-2 | 0.8828 | 0.8832 | 0.8829 | 0.9296 | 0.9134 |