Table 2 Results of the SAGE models for the goal-directed benchmarks in GuacaMol
Task | Target Compound | SMILES LSTMa | SMILES GAa | M100 (GEGL) | M75/V20/B05 | M50/V45/B05 | M25/V70/B05 |
|---|---|---|---|---|---|---|---|
Rediscovery | Celecoxib | 0.609 | 0.506 | 1.000 | 1.000 | 1.000 | 1.000 |
Troglitazone | 0.465 | 0.333 | 1.000 | 1.000 | 1.000 | 1.000 | |
Thiothixene | 0.544 | 0.433 | 1.000 | 1.000 | 1.000 | 1.000 | |
Similarity | Aripiprazole | 0.740 | 0.609 | 1.000 | 1.000 | 1.000 | 1.000 |
Albuterol | 0.835 | 0.644 | 1.000 | 1.000 | 1.000 | 1.000 | |
Mestranol | 0.822 | 0.466 | 1.000 | 1.000 | 1.000 | 1.000 | |
Isomer | C11H24 | 0.716 | 0.872 | 1.000 | 1.000 | 1.000 | 1.000 |
C9H10N2O2PF2Cl | 0.738 | 0.769 | 1.000 | 1.000 | 1.000 | 0.984 | |
Multiple Property Optimization | Fexofenadine | 0.794 | 0.752 | 1.000 | 1.000 | 1.000 | 1.000 |
Ranolazine | 0.799 | 0.758 | 0.948 | 0.948 | 0.955 | 0.951 | |
Perindopril | 0.556 | 0.519 | 0.848 | 0.882 | 0.845 | 0.883 | |
Amlodipine | 0.690 | 0.622 | 0.906 | 0.913 | 0.924 | 0.924 | |
Sitagliptin | 0.494 | 0.470 | 0.912 | 0.926 | 0.929 | 0.925 | |
Zaleplon | 0.540 | 0.510 | 0.788 | 0.838 | 0.795 | 0.792 | |
Valsartan SMARTS | 0.334 | 0.027 | 0.999 | 1.000 | 0.997 | 0.999 | |
Decorator Hopping | 0.912 | 0.624 | 1.000 | 1.000 | 1.000 | 1.000 | |
Scaffold Hopping | 0.670 | 0.525 | 1.000 | 1.000 | 1.000 | 1.000 | |
Total | 11.258 | 9.440 | 16.401 | 16.507 | 16.443 | 16.458 | |