Assay selection expense optimization on Real-world CNS drug discovery task representative compounds
4ExpenseIBMDP
Evaluation results
| Method | Links | |
|---|---|---|
| IBMDPScenario=2, QSAR 1uM PgP=0.9, QSAR 100nM BCRP=8.5, kpuu=0.532026.01 | 4 | |
| IBMDPScenario=1, QSAR 1uM PgP=5, QSAR 100nM BCRP=9.6, kpuu=0.532026.01 | 8 | |
| Traditional heuristic approachScenario=1, QSAR 1uM PgP=5, QSAR 100nM BCRP=9.6, kpuu=0.532026.01 | 52 | |
| Traditional heuristic approachScenario=2, QSAR 1uM PgP=0.9, QSAR 100nM BCRP=8.5, kpuu=0.532026.01 | 52 | |
| Traditional heuristic approachScenario=3, QSAR 1uM PgP=1.7, QSAR 100nM BCRP=1.3, kpuu=0.542026.01 | 52 | |
| Traditional heuristic approachScenario=4, QSAR 1uM PgP=21.4, QSAR 100nM BCRP=0.7, kpuu=0.642026.01 | 52 |