OSIEL / DISCOVERYComputational hypothesis
Compound Prioritization Cockpit
Traceable chemical intelligence, uncertainty-aware ranking, and governed experimental learning in one research loop.
SCIENTIFIC CONTEXT
Define the governed prediction task
Candidate origin
FEDERATED CHEMICAL SPACE10.10B9.43B mapped remotely + 192 local
CANDIDATES IN VIEW85 inside model domain
TOP-5 MEAN SCORE81/100Transparent 7-component policy
EXPERIMENT QUEUE3Selected for computational dry-run
END-TO-END ENGINE
Evidence-to-experiment loop
Ready
01
IdentityStandardize & deduplicate
02
ContextCancer task registry
03
PredictActivity + uncertainty
04
ScreenEndpoint-level ADMET
05
PrioritizePolicy + Pareto fronts
06
ExperimentProtocol dry-run
07
GovernQC + approval gate
CANDIDATE RANKING
Prioritized compounds
| # | Compound | Origin | Activity | Confidence | OSIEL score | Domain | ||
|---|---|---|---|---|---|---|---|---|
| 1 | QuercetinC15H10O7 · CMP-0001 | natural | 88% | 82% ±18 | 86.4/100 | inside | ||
| 2 | LuteolinC15H10O6 · CMP-0002 | natural | 84% | 79% ±21 | 83.7/100 | inside | ||
| 3 | GefitinibC22H24ClFN4O3 · CMP-0005 | synthetic | 91% | 88% ±12 | 81.2/100 | inside | ||
| 4 | CurcuminC21H20O6 · CMP-0003 | natural | 80% | 73% ±27 | 78.9/100 | borderline | ||
| 5 | CatechinC15H14O6 · CMP-0004 | natural | 71% | 77% ±23 | 75.6/100 | inside | ||
| 6 | 5-FluorouracilC4H3FN2O2 · CMP-0006 | synthetic | 86% | 86% ±14 | 73.3/100 | inside | ||
| 7 | ResveratrolC14H12O3 · CMP-0007 | natural | 68% | 67% ±33 | 70.8/100 | borderline | ||
| 8 | NCI reference 0012C10H10N2O · CMP-0012 | reference | 61% | 54% ±46 | 63.1/100 | outside |
EXPERIMENT ORCHESTRATOR
Simulation onlyComputational dose-response dry-run
AssayCellTiter-Glo
Dose range0.01–30 µM
Replicates3 × 8 points
Duration72 hours
1Plan protocol
2Generate plate map
3Simulate response
4Run QC
5Lock result
3 compounds queuedCreates an auditable software-flow test; it does not perform a physical experiment.
MODEL GOVERNANCE
Champion / challenger gate
CHAMPIONOSIEL Activity Model v0.1Approved reference · 2026-08-19
OnlineEvaluation boundary
CHALLENGERAwaiting approved datasetTraining never starts from a UI upload
Locked- Scientific result approval required
- Immutable snapshot and leakage audit
- Independent evaluation and named reviewer