Table 3. 3D Performance Metrics for Molecules Generated by DeLinker, Our Deep Generative Model, Compared to a Database Baseline on the Held-Out ZINC Test Set and the Independent CASF Data Seta.
| ZINC |
CASF |
CASF
≥5 atoms |
||||
|---|---|---|---|---|---|---|
| metric | Database (%) | DeLinker (%) | Database (%) | DeLinker (%) | Database (%) | DeLinker (%) |
| SCRDKit Molecule | ||||||
| >0.7 | 33.5 | 47.1 | 14.9 | 22.3 | 7.8 | 16.3 |
| >0.8 | 8.5 | 14.2 | 3.3 | 5.2 | 1.1 | 3.6 |
| >0.9 | 1.3 | 1.8 | 0.5 | 0.8 | 0.3 | 0.8 |
| SCRDKit Fragments | ||||||
| >0.7 | 60.2 | 71.3 | 28.4 | 39.1 | 24.2 | 38.7 |
| >0.8 | 24.7 | 35.8 | 8.7 | 12.7 | 6.1 | 12.3 |
| >0.9 | 4.5 | 8.2 | 1.4 | 2.3 | 0.5 | 1.6 |
| RMSD Fragments | ||||||
| <1.00 Å | 46.9 | 58.6 | 19.4 | 28.1 | 14.6 | 26.6 |
| <0.75 Å | 20.5 | 30.0 | 7.1 | 10.2 | 4.3 | 9.3 |
| <0.50 Å | 5.7 | 9.3 | 2.0 | 3.1 | 0.9 | 2.4 |
a
See Methods, assessment metrics for a description of the metrics.