Phase 2 · Multi-Objective Acquisition
R2 CRO Candidate Lineup — BoTorch qNEHVI q=12
Greedy non-dominated hypervolume contribution selection over 73 consensus_top_20 entries. 5 axes maximized: consensus_score, qsar_pIC50, aev_pKi, QED, –MolLogP. Initial hypervolume 0.5324. SMILES withheld pending NDA / synthesis gate.
| Rank | Target | UID | Consensus | QSAR pIC50 | AEV pKi | QED |
|---|---|---|---|---|---|---|
| 1 | TYK2 | MF-TYK2-85699c | 0.9768 | 8.11 | 6.97 | 0.830 |
| 2 | TYK2 | MF-TYK2-2dc674 | 0.9626 | 8.33 | 6.63 | 0.861 |
| 3 | TNIK | MF-TNIK-df7049 | 0.9859 | 7.39 | 6.19 | 0.855 |
| 4 | TYK2 | MF-TYK2-2623b6 | 0.9112 | 8.30 | 6.33 | 0.915 |
| 5 | TYK2 | MF-TYK2-880373 | 0.9370 | 8.00 | 7.05 | 0.822 |
| 6 | TYK2 | MF-TYK2-e27cd4 | 0.9119 | 8.13 | 6.41 | 0.765 |
| 7 | TYK2 | MF-TYK2-1e838f | 0.9668 | 8.25 | 6.73 | 0.854 |
| 8 | TNIK | MF-TNIK-f197e6 | 0.9675 | 7.25 | 6.18 | 0.874 |
| 9 | TYK2 | MF-TYK2-79c177 | 0.9468 | 8.14 | 6.94 | 0.856 |
| 10 | TNIK | MF-TNIK-d6cec3 | 0.9272 | 7.18 | 6.39 | 0.874 |
| 11 | TYK2 | MF-TYK2-ad3c4c | 0.9366 | 8.19 | 6.53 | 0.763 |
| 12 | TNIK | MF-TNIK-2571e6 | 0.9055 | 7.59 | 5.34 | 0.844 |
Methodology: BoTorch FastNondominatedPartitioning + greedy HV contribution selection.
5-axis Pareto only — synth_gate (axis 6) and selectivity (axis 7) integration pending Phase 4.
Snapshot generated 2026-05-21T23:08:01.750297 · file: _phase2_r2_candidates.json
6-axis GOLD FINAL (1,000 Saturn pool)
7-axis GOLD FINAL: AiZynth solved + GNINA top 30% + ADMET pass + QED+Lipinski + Novelty + Vina (음수 결합만 기록)
Total GOLD
undefined
AiZynth solved
435
GNINA p70
4.53
Progress
950/1000
Distribution
EGFR:3 TNIK:5 CDK4:1 CDK6:1
| # | UID | Target | GNINA | hERG | AMES | QED | MW | LogP | Tanimoto |
|---|---|---|---|---|---|---|---|---|---|
| 1 ⭐ | MF-EGFR-saturn-36ff3a | EGFR | 5.76 | 0.38 | 0.27 | 0.72 | 320 | 1.88 | 0.24 |
| 2 | MF-TNIK-saturn-77916b | TNIK | 5.72 | 0.56 | 0.07 | 0.81 | 321 | 3.14 | 0.25 |
| 3 | MF-TNIK-saturn-4cc4da | TNIK | 5.69 | 0.58 | 0.09 | 0.81 | 320 | 3.74 | 0.26 |
| 4 | MF-EGFR-saturn-37d80b | EGFR | 5.53 | 0.38 | 0.25 | 0.91 | 301 | 2.49 | 0.29 |
| 5 | MF-TNIK-saturn-cd45b9 | TNIK | 5.42 | 0.68 | 0.07 | 0.81 | 302 | 3.60 | 0.25 |
| 6 | MF-TNIK-saturn-080bb9 | TNIK | 5.37 | 0.26 | 0.10 | 0.94 | 322 | 1.79 | 0.23 |
| 7 | MF-TNIK-saturn-dcaafb | TNIK | 5.24 | 0.50 | 0.10 | 0.81 | 302 | 3.60 | 0.27 |
| 8 | MF-EGFR-saturn-2fa503 | EGFR | 5.19 | 0.36 | 0.12 | 0.72 | 341 | 1.45 | 0.32 |
| 9 | MF-CDK4-saturn-ad17a6 | CDK4 | 4.99 | 0.35 | 0.19 | 0.69 | 239 | 2.47 | 0.35 |
| 10 | MF-CDK6-saturn-c54835 | CDK6 | 4.84 | 0.30 | 0.04 | 0.84 | 340 | 2.80 | 0.28 |
Immutable git tag: r2-candidates-locked-2026-05-22 · Snapshot 2026-05-22T01:50:14.532029