Table 3 Comparison of the performance of the different methods in the target-specific case
Rewarding scheme | Dataset | Validity | Desirability | Uniqueness | Diversity | Purine ring | Furan ring | Benzene ring |
|---|---|---|---|---|---|---|---|---|
| Â | LIGAND | 100.00% | 14.63% | 100.00% | 0.67 | 28.27% | 50.61% | 71.84% |
PF | DrugEx v1 | 98.07% | 48.42% | 87.32% | 0.73 | 29.65% | 61.61% | 70.99% |
DrugEx v2 | 99.53% | 89.49% | 90.55% | 0.73 | 23.73% | 56.23% | 67.40% | |
ORGANIC | 98.29% | 86.98% | 80.30% | 0.64 | 10.60% | 89.27% | 65.28% | |
REINVENT | 99.59% | 70.66% | 99.33% | 0.79 | 3.85% | 33.82% | 92.53% | |
WS | DrugEx v1 | 97.61% | 44.96% | 95.89% | 0.68 | 78.92% | 80.21% | 68.02% |
DrugEx v2 | 99.62% | 97.86% | 90.54% | 0.31 | 19.58% | 98.56% | 51.87% | |
ORGANIC | 98.97% | 88.14% | 84.13% | 0.49 | 9.68%% | 96.66% | 71.48% | |
REINVENT | 99.55% | 81.27% | 98.87% | 0.34 | 25.13% | 97.52% | 74.61% |