From: Correcting the impact of docking pose generation error on binding affinity prediction
Model | Training | Test | RMSE | SD | Rp | Rs |
---|---|---|---|---|---|---|
1 (Vina) | Crystal | Crystal | 2.41 | 1.99 | 0.554 | 0.608 |
2 (MLR::Vina) | Crystal | Crystal | 1.88 | 1.85 | 0.630 | 0.680 |
3 (RF::Vina) | Crystal | Crystal | 1.66 | 1.59 | 0.744 | 0.752 |
4 (RF::VinaElem) | Crystal | Crystal | 1.52 | 1.42 | 0.803 | 0.799 |
1 (Vina) | Crystal | Docked | 2.02 | 1.98 | 0.557 | 0.597 |
2 (MLR::Vina) | Crystal | Docked | 1.90 | 1.87 | 0.622 | 0.670 |
3 (RF::Vina) | Crystal | Docked | 1.76 | 1.72 | 0.693 | 0.710 |
4 (RF::VinaElem) | Crystal | Docked | 1.60 | 1.52 | 0.772 | 0.771 |
2 (MLR::Vina) | Docked | Crystal | 1.91 | 1.88 | 0.618 | 0.648 |
3 (RF::Vina) | Docked | Crystal | 1.74 | 1.69 | 0.705 | 0.716 |
4 (RF::VinaElem) | Docked | Crystal | 1.58 | 1.45 | 0.794 | 0.790 |
2 (MLR::Vina) | Docked | Docked | 1.86 | 1.83 | 0.640 | 0.667 |
3 (RF::Vina) | Docked | Docked | 1.69 | 1.63 | 0.730 | 0.730 |
4 (RF::VinaElem) | Docked | Docked | 1.55 | 1.45 | 0.795 | 0.789 |