🧬 De Novo Drug Discovery Pipeline
Source: 🔮 CORTEX (autonomous discovery) · 💡 SPECIALIST (brain-enriched known target) · No tag (standard pipeline)
Growth Vectors
🧠 GCN: 87.5%
⚛️ VQE: LIVE
🔬 Outcomes: READY
🧬 Cross-Cancer: 7 hits
📖 How-To Guide
🧬 DeNovo Generate analogs
🔄 Dock Re-dock
✅ Adv Advance
⚛️ QPU Quantum (IonQ)
🧪 WetLab Order synthesis
⚛️ VQE ▼ Select backend: local (free) · sv1 ($0.30) · IonQ Aria ($15) · IonQ Forte ($15)
🧠 GCN DRIVER/PASSENGER (87.5%)
🧬 X-Cancer Dual-indication (9 cancers)
⚛️ Quantum VQE Backends
| Backend | Qubits | Gates | Noise | Cost | When |
|---|
local | 8-16 | 150-2500 | None | Free | Testing, nightly, bulk |
sv1 | 8-16 | 150-2500 | None | $0.30-2 | Before synthesis ($8K), auditable evidence |
ionq_aria | 8 (max useful) | ≤150 | Real | ~$15 | Hardware proof for paper/patent/investor |
ionq_forte | 12 (max useful) | ≤300 | Real | ~$15 | Larger fragments on real QPU |
Pipeline: SMILES → RDKit 3D → PySCF integrals → Jordan-Wigner → UCCSD ansatz → Gradient descent → Energy. local=free nightly. sv1=auditable. ionq=real quantum hardware.
📋 Next Action Legend
🔄 Redock (scaffolds) — re-dock with known inhibitors
🧬 Redock (V4) — neural generation for novel targets
⚗️ MD Simulation — binding stability check
🎯 Selectivity — off-target counter-screen
🧬 DepMap — CRISPR dependency check
🔬 Pathway — FRSI regulatory analysis
🧪 Binding assay — wet-lab IC50 escalation
⚛️ Quantum VQE — quantum binding confirmation
✅ Quantum done — VQE complete, ready for escalation
✅ Validated — all gates passed
⏸️ Hold — waiting for more evidence
❌ Kill — removed from pipeline