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ResearchFormerly WizWand

CrossDocked

Benchmarks

TaskDatasetSOTA resultTrendResults

Structure-based drug design

CrossDocked 2020

4.96Avg Lipinski

35

Structure-based molecule optimization

CrossDocked 2020 (test)

-8.5Average Vina Score

14

Structure-Based Drug Design

CrossDocked 2020 (test)

-9.8Top-1 Docking Score (Avg)

11

Structure-conditioned molecular generation

CrossDocked 2020 (test)

-9.25Vina Dock Score

10

Small-molecule-binding protein pocket design

CrossDocked (test)

0.65scRMSD

10

Conformation Stability Evaluation

CrossDocked 2020

34Strain Energy (25th Percentile)

9

Pocket-Conditioned De Novo Design

Crossdocked

97.7PB-Valid

6

Protein Pocket Generation

CrossDocked (test)

1.21Clash

6

CrossDocked 18k complexes (test)

40.17AAR

6

Structure-based Molecular Geometry Generation

Crossdocked 2020 (test)

-7.52Vina Score

4

Post-docking pose refinement

CrossDocked 2020 (29 held-out complexes)

3.47RMSD (Å)

4

Pocket-conditioned ligand generation

Crossdocked

-7.423Vina (All)

3

Molecule Design

CrossDocked (test)

-7.158Vina Score (Avg)

3

Sidechain torsion angle prediction

CrossDocked

19.4MAE (chi1)

2

Linker Prediction

CrossDocked (test)

0.701Similarity (Avg)

2