{
  "@context": "https://w3id.org/ro/crate/1.1/context",
  "@graph": [
    {
      "@type": "CreativeWork",
      "@id": "ro-crate-metadata.json",
      "conformsTo": {
        "@id": "https://w3id.org/ro/crate/1.1"
      },
      "about": {
        "@id": "./"
      }
    },
    {
      "@type": "Dataset",
      "@id": "./",
      "name": "E-DICE-R Research Object \u2014 RO-FGF17",
      "identifier": "RO-FGF17",
      "datePublished": "2026-07-16T01:12:54.066900+00:00",
      "engine": "E-DICE-Core",
      "engineVersion": "0.1.0",
      "nsfTag": "NSF-EDICE-PHASE-I",
      "integrityHash": "37c5e1d116c9c66e",
      "hasPart": [
        {
          "@id": "#result"
        },
        {
          "@id": "#admissibility-evidence"
        },
        {
          "@id": "#trust"
        },
        {
          "@id": "#targets"
        },
        {
          "@id": "#billing"
        },
        {
          "@id": "#evidence-chain"
        },
        {
          "@id": "#performance"
        }
      ]
    },
    {
      "@type": "ComputationalResult",
      "@id": "#result",
      "name": "GPU Docking Result",
      "description": "De novo molecules generated and docked against FGF17 via smina on g4dn.xlarge.",
      "target": "FGF17",
      "action": "gpu_docking",
      "totalCompounds": 10,
      "bestVina": -8.7,
      "bestSMILES": "O=C(Cc1ccc2ncccc2c1)Nc1ccc(C(=O)O)cc1",
      "qed": "0.776",
      "mw": "306.3",
      "substrate": "gpu",
      "decision": "DOCKED",
      "top5": [
        {
          "rank": 1,
          "smiles": "O=C(Cc1ccc2ncccc2c1)Nc1ccc(C(=O)O)cc1",
          "vina": -8.7
        },
        {
          "rank": 2,
          "smiles": "O=C(Cc1ccc2ncccc2c1)Nc1ccc(C(=O)O)c(F)c1",
          "vina": -8.4
        },
        {
          "rank": 3,
          "smiles": "O=C(Nc1ccc2ncccc2c1)c1cnc2ccccc2c1",
          "vina": -8.4
        },
        {
          "rank": 4,
          "smiles": "O=C(Nc1ccc(O)c(F)c1)c1cnc2ccccc2c1",
          "vina": -8.2
        },
        {
          "rank": 5,
          "smiles": "O=C(Nc1ccc(F)c(F)c1)c1ccc2[nH]ncc2c1",
          "vina": -7.9
        }
      ]
    },
    {
      "@type": "AdmissibilityEvidence",
      "@id": "#admissibility-evidence",
      "name": "Four-Metric Admissibility Gate",
      "nimScore": 0.725,
      "criticConfidence": 0.85,
      "thresholds": {
        "S": 0.75,
        "sigma_sq": 0.5,
        "R_theta": 0.05,
        "R_h": 2.0
      },
      "gateType": "all-or-nothing",
      "note": "All four metrics must independently pass."
    },
    {
      "@type": "GovernanceTrust",
      "@id": "#trust",
      "name": "Governance Chain",
      "pqmStatus": "ISSUED",
      "qcmTrust": 1.0,
      "qdmSubstrate": "gpu",
      "parityStatus": "VALIDATED",
      "ledgerLogged": true,
      "ledgerHash": "37c5e1d116c9c66e",
      "roCrateUri": "s3://edicer-dev-research-objects-865950114883/ro-crates/RO-FGF17/ro-crate-metadata.json"
    },
    {
      "@type": "TargetPanel",
      "@id": "#targets",
      "name": "Multi-Target Docking Panel",
      "primaryTarget": "FGF17",
      "totalTargetsHit": 0,
      "targets": [],
      "note": "Populated at query time with all targets sharing this compound."
    },
    {
      "@type": "BillingRecord",
      "@id": "#billing",
      "name": "Compute Cost Ledger",
      "data": {
        "total_cost": "0.72",
        "updated": "2026-05-26T16:21:18.115075+00:00",
        "data": "{\"gene\": \"FGF17\", \"internal_cost_usd\": \"0.72\", \"retail_price_usd\": \"650.00\", \"margin_pct\": \"99.9\", \"pharma_benchmark_usd\": \"10000000\", \"cost_reduction_vs_pharma\": \"15384\", \"cost_reduction_vs_internal\": \"13888888\", \"services\": {\"discovery_scan\": {\"description\": \"Lambda + DynamoDB\", \"duration_sec\": 30, \"internal_usd\": \"0.05\", \"retail_usd\": \"50.00\"}, \"pre_filters\": {\"description\": \"Lambda (GTEx/UniProt/OpenTargets API)\", \"duration_sec\": 15, \"internal_usd\": \"0.02\", \"retail_usd\": \"25.00\"}, \"pdb_retrieval\": {\"description\": \"AlphaFold API + S3\", \"duration_sec\": 5, \"internal_usd\": \"0.01\", \"retail_usd\": \"10.00\"}, \"denovo_generation\": {\"description\": \"Lambda (RDKit/SELFIES)\", \"duration_sec\": 60, \"internal_usd\": \"0.08\", \"retail_usd\": \"75.00\"}, \"gpu_docking\": {\"description\": \"AWS Batch g4dn.xlarge (smina)\", \"duration_sec\": 600, \"internal_usd\": \"0.53\", \"retail_usd\": \"350.00\"}, \"scoring\": {\"description\": \"Lambda (5-dim scorer)\", \"duration_sec\": 5, \"internal_usd\": \"0.01\", \"retail_usd\": \"40.00\"}, \"ro_crate\": {\"description\": \"Lambda + S3 (RO-Crate + Object Lock)\", \"duration_sec\": 3, \"internal_usd\": \"0.01\", \"retail_usd\": \"50.00\"}, \"evidence_chain\": {\"description\": \"DynamoDB + S3 immutable ledger\", \"duration_sec\": 2, \"internal_usd\": \"0.01\", \"retail_usd\": \"50.00\"}}, \"compute_type\": \"gpu\", \"instance\": \"g4dn.xlarge\", \"timestamp\": \"2026-05-26T16:21:18.115075+00:00\"}",
        "retail_price": "650.00"
      }
    },
    {
      "@type": "EvidenceChain",
      "@id": "#evidence-chain",
      "name": "Pipeline Evidence Chain",
      "stepsComplete": 5,
      "steps": {
        "step_1_discovery": {
          "source": "TCGA/GDC",
          "action": "Gene scan \u2014 identified FGF17 as novel target",
          "result": "Cancer type: Prostate / Pancreatic. Zero ChEMBL compounds.",
          "decision": "NOVEL \u2014 promoted to hero candidate",
          "timestamp": "2026-05-22T02:46:28.661685+00:00"
        },
        "step_2_physician_analysis": {
          "source": "Physician Agent (9 sub-agents)",
          "action": "Full multi-omics analysis of FGF17",
          "result": "Pathway: FGF17 \u2192 FGFR \u2192 RAS/MAPK + PI3K \u2192 proliferation + angiogenesis. Hypothesis: FGF17 drives paracrine proliferation and angiogenesis from tumor stroma. Blocking FGF17 starves tumor of stromal support signals.",
          "clinical_angle": "Anti-stromal therapy: block FGF17 to cut tumor supply lines",
          "timestamp": "2026-05-22T02:46:28.661685+00:00"
        },
        "step_3_governance": {
          "source": "Fuzzy Brain",
          "action": "Admissibility gate + governance ledger",
          "decision": "APPROVED \u2014 passed confidence threshold",
          "timestamp": "2026-05-22T02:46:28.661685+00:00"
        },
        "step_4_gpu_docking": {
          "source": "GPU Docking Worker (smina)",
          "action": "De novo molecules generated + docked against FGF17",
          "vina_score": "-8.7",
          "n_molecules": "10",
          "best_smiles": "O=C(Cc1ccc2ncccc2c1)Nc1ccc(C(=O)O)cc1",
          "qed": "0.707",
          "mw": "306.3",
          "status": "COMPLETE",
          "timestamp": "2026-05-22T02:46:28.661685+00:00"
        },
        "step_5_scoring": {
          "source": "5-Dimension Scorer",
          "action": "Binding + Pathway + Innovation + Therapy + Novelty",
          "grade": "A+",
          "total_score": "",
          "binding_score": "0.87",
          "pathway_score": "0.86",
          "innovation_score": "0.95",
          "therapy_score": "0.87",
          "novelty_score": "1.0",
          "cdx_potential": "",
          "status": "COMPLETE",
          "timestamp": "2026-05-22T02:46:28.661685+00:00"
        }
      }
    },
    {
      "@type": "PerformanceMetrics",
      "@id": "#performance",
      "totalMs": 0,
      "nimMs": 0,
      "substrateMs": 0,
      "scorer": "smina_gpu"
    },
    {
      "@type": "Disclaimer",
      "@id": "#disclaimer",
      "text": "COMPUTATIONAL HYPOTHESIS \u2014 REQUIRES EXPERT VALIDATION BEFORE EXPERIMENTAL COMMITMENT"
    }
  ]
}