Performance comparison with other state-of-the-art baselines on the virtual screening dataset (top-1 values of test metrics for each target are bolded).
| Targets | Metal ions | ROC_AUC | EF1% | ||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| MetalProGNet | NNScore2.0a | Glide SP | PLANTS | MM/GBSA(OPLS_2005) | MM/GBSA(OPLS3e) | MetalProGNet | NNScore2.0 | Glide SP | PLANTS | MM/GBSA(OPLS_2005) | MM/GBSA(OPLS3e) | ||
| mmp2 | Zn | 0.942 | 0.588 | 0.588 | 0.554 | 0.507 | 0.585 | 24.903 | 2.362 | 0.000 | 2.335 | 0.000 | 0.000 |
| adam17 | Zn | 0.956 | 0.576 | 0.765 | 0.551 | 0.601 | 0.540 | 30.509 | 2.365 | 7.096 | 7.421 | 7.409 | 2.470 |
| pde5 | Zn | 0.603 | 0.614 | 0.564 | 0.651 | 0.770 | 0.646 | 3.306 | 4.964 | 7.445 | 7.439 | 2.476 | 9.903 |
| sars-hcov | Zn | 0.540 | 0.488 | 0.587 | 0.421 | 0.471 | 0.514 | 0.000 | 2.371 | 2.371 | 5.060 | 0.000 | 0.000 |
| qpct | Zn | 0.729 | 0.454 | 0.456 | 0.265 | 0.333 | 0.373 | 5.551 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| pde4b | Zn | 0.713 | 0.633 | 0.624 | 0.606 | 0.519 | 0.407 | 6.313 | 0.000 | 2.369 | 2.367 | 0.000 | 4.723 |
a
The values taken from the publication.53