Molecule Design on CrossDocked (test)
-7.158Vina Score (Avg)Reference Ligands
Evaluation results
| Method | Links | ||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| Reference Ligandsdescription=Ground truth molecules from the test set2022.03 | -7.158 | -6.95 | 0.484 | 0.469 | 0.733 | 0.745 | — | — | — | — | |
| 3D-Generative-SBDDsampling_size=100 unique molecules per target, post-processing=UFF refinement2022.03 | -6.344 | -6.2 | 0.525 | 0.519 | 0.657 | 0.65 | 0.2909 | 0.185 | 0.72 | 0.736 | |
| liGANsampling_size=100 unique molecules per target, post-processing=UFF refinement, model_architecture=3D convolutional neural networks2022.03 | -6.144 | -6.1 | 0.371 | 0.369 | 0.591 | 0.57 | 0.2377 | 0.11 | 0.655 | 0.676 |