Rewarding scheme | Dataset | Validity | Desirability | Uniqueness | Diversity | Purine ring | Furan ring | Benzene ring |
---|---|---|---|---|---|---|---|---|
 | LIGAND | 100.00% | 12.40% | 100.00% | 0.66 | 21.30% | 35.44% | 79.24% |
PF | DrugEx v1 | 98.28% | 43.27% | 88.96% | 0.71 | 17.37% | 41.05% | 80.95% |
DrugEx v2 | 99.57% | 80.81% | 87.29% | 0.7 | 13.97% | 32.01% | 80.26% | |
ORGANIC | 98.84% | 66.01% | 82.67% | 0.65 | 17.27% | 56.38% | 68.87% | |
REINVENT | 99.54% | 57.43% | 98.84% | 0.77 | 0.64% | 40.38% | 92.05% | |
WS | DrugEx v1 | 97.76% | 38.44% | 93.44% | 0.71 | 10.76% | 36.42% | 86.99% |
DrugEx v2 | 99.80% | 97.45% | 89.08% | 0.49 | 3.63% | 21.06% | 96.18% | |
ORGANIC | 99.08% | 61.10% | 77.65% | 0.68 | 9.08% | 70.99% | 83.91% | |
REINVENT | 99.54% | 70.98% | 99.11% | 0.71 | 0.04% | 23.23% | 96.28% |