Comparison with other state-of-the-art baselines on the PDBbind dataset (top-1 values of test metrics are bolded).
| Pose source | Training strategy | Model | R p | RMSE | ||||
|---|---|---|---|---|---|---|---|---|
| Training | Validation | Test | Training | Validation | Test | |||
| Glide SP | Mixture | MetalProGNet | 0.799 ± 0.017 | 0.673 ± 0.007 | 0.629 ± 0.013 | 1.130 ± 0.045 | 1.393 ± 0.007 | 1.402 ± 0.019 |
| RosENet | 0.801 ± 0.057 | 0.656 ± 0.007 | 0.580 ± 0.014 | 1.141 ± 0.151 | 1.447 ± 0.020 | 1.462 ± 0.016 | ||
| NNScore2.0 | 0.796 ± 0.001 | 0.620 ± 0.000 | 0.608 ± 0.006 | 1.164 ± 0.002 | 1.469 ± 0.000 | 1.419 ± 0.008 | ||
| Glide SP | — | — | −0.159 | — | — | — | ||
| PLANTS | — | — | −0.262 | — | — | — | ||
| MM/GBSA (OPLS3e) | — | — | −0.202 | — | — | — | ||
| MM/GBSA (OPLS_2005) | — | — | −0.321 | — | — | — | ||
| Finetuning | MetalProGNet | 0.890 ± 0.042 | 0.605 ± 0.004 | 0.619 ± 0.008 | 0.868 ± 0.126 | 1.454 ± 0.016 | 1.423 ± 0.022 | |
| RosENet | 0.832 ± 0.032 | 0.565 ± 0.017 | 0.600 ± 0.002 | 1.064 ± 0.070 | 1.519 ± 0.027 | 1.436 ± 0.011 | ||
| NNScore2.0 | 0.896 ± 0.003 | 0.549 ± 0.006 | 0.618 ± 0.002 | 0.878 ± 0.012 | 1.525 ± 0.010 | 1.423 ± 0.004 | ||
| Glide SP | — | — | −0.159 | — | — | — | ||
| PLANTS | — | — | −0.262 | — | — | — | ||
| MM/GBSA (OPLS3e) | — | — | −0.202 | — | — | — | ||
| MM/GBSA (OPLS_2005) | — | — | −0.321 | — | — | — | ||
| PLANTS | Mixture | MetalProGNet | 0.776 ± 0.037 | 0.650 ± 0.007 | 0.624 ± 0.005 | 1.183 ± 0.080 | 1.425 ± 0.012 | 1.416 ± 0.008 |
| RosENet | 0.722 ± 0.035 | 0.603 ± 0.001 | 0.544 ± 0.012 | 1.311 ± 0.079 | 1.503 ± 0.019 | 1.551 ± 0.019 | ||
| NNScore2.0 | 0.796 ± 0.000 | 0.612 ± 0.002 | 0.592 ± 0.005 | 1.168 ± 0.000 | 1.480 ± 0.002 | 1.444 ± 0.007 | ||
| Glide SP | — | — | −0.008 | — | — | — | ||
| PLANTS | — | — | −0.075 | — | — | — | ||
| MM/GBSA (OPLS3e) | — | — | −0.241 | — | — | — | ||
| MM/GBSA (OPLS_2005) | — | — | −0.332 | — | — | — | ||
| Finetuning | MetalProGNet | 0.879 ± 0.072 | 0.600 ± 0.013 | 0.632 ± 0.024 | 0.874 ± 0.251 | 1.450 ± 0.022 | 1.397 ± 0.040 | |
| RosENet | 0.778 ± 0.152 | 0.521 ± 0.013 | 0.574 ± 0.012 | 1.124 ± 0.418 | 1.550 ± 0.003 | 1.503 ± 0.031 | ||
| NNScore2.0 | 0.920 ± 0.003 | 0.536 ± 0.008 | 0.591 ± 0.010 | 0.790 ± 0.014 | 1.541 ± 0.009 | 1.457 ± 0.015 | ||
| Glide SP | — | — | −0.008 | — | — | — | ||
| PLANTS | — | — | −0.075 | — | — | — | ||
| MM/GBSA (OPLS3e) | — | — | −0.241 | — | — | — | ||
| MM/GBSA (OPLS_2005) | — | — | −0.332 | — | — | — | ||
| Crystal | Mixture | MetalProGNet | 0.987 ± 0.003 | 0.738 ± 0.003 | 0.703 ± 0.010 | 0.306 ± 0.028 | 1.270 ± 0.010 | 1.285 ± 0.020 |
| RosENet | 0.787 ± 0.022 | 0.658 ± 0.003 | 0.600 ± 0.011 | 1.156 ± 0.053 | 1.395 ± 0.006 | 1.473 ± 0.019 | ||
| NNScore2.0 | 0.821 ± 0.000 | 0.663 ± 0.000 | 0.629 ± 0.002 | 1.095 ± 0.002 | 1.402 ± 0.000 | 1.391 ± 0.004 | ||
| Glide SP | — | — | −0.051 | — | — | — | ||
| PLANTS | — | — | −0.204 | — | — | — | ||
| MM/GBSA (OPLS3e) | — | — | −0.207 | — | — | — | ||
| MM/GBSA (OPLS_2005) | — | — | −0.280 | — | — | — | ||
| Finetuning | MetalProGNet | 0.939 ± 0.011 | 0.682 ± 0.003 | 0.680 ± 0.013 | 0.704 ± 0.057 | 1.326 ± 0.015 | 1.321 ± 0.015 | |
| RosENet | 0.820 ± 0.021 | 0.569 ± 0.006 | 0.615 ± 0.017 | 1.076 ± 0.054 | 1.510 ± 0.019 | 1.455 ± 0.029 | ||
| NNScore2.0 | 0.904 ± 0.005 | 0.624 ± 0.001 | 0.626 ± 0.003 | 0.832 ± 0.018 | 1.424 ± 0.002 | 1.417 ± 0.005 | ||
| Glide SP | — | — | −0.051 | — | — | — | ||
| PLANTS | — | — | −0.204 | — | — | — | ||
| MM/GBSA (OPLS3e) | — | — | −0.207 | — | — | — | ||
| MM/GBSA (OPLS_2005) | — | — | −0.280 | — | — | — | ||