{
  "report_format_version": "pepfold-report-v1",
  "generated_at": "2026-08-05T07:06:22.124Z",
  "specimen": {
    "number": 42,
    "sequence": "YGGFL",
    "sequence_length": 5,
    "status": "complete",
    "wallet": "DH3VMXx7FPxCuwBDTy7Q8YYP8KBv3RpqTZ4vQAQtvWyE",
    "amount_sol": 0,
    "tx_hash": "47FE9gmzYeMPGuHicBG47CuYmM6idTyL1DX3e1rJCUD2g6roYHCpEj62G1b4iin4oKEi2NyLo7Zvmq9zoB2HTykw",
    "created_at": "2026-06-16T04:07:22.167079+00:00",
    "completed_at": "2026-06-16T04:26:22.21005+00:00"
  },
  "structure": {
    "pdb_url": "https://mrzziawbddodlpywncfy.supabase.co/storage/v1/object/public/pdb-files/fd0f50ee-3943-446f-95da-bd80880aef5d.pdb",
    "helix_pct": 0,
    "sheet_pct": 0,
    "loop_pct": 100
  },
  "triage": {
    "models": {
      "fold_model": {
        "name": "ESMFold",
        "version": "esmatlas-esmfold-v1"
      },
      "triage_model": {
        "name": "PEPFOLD heuristic triage",
        "version": "pepfold-triage-v1"
      },
      "comment_model": {
        "name": "Claude",
        "version": "claude-opus-4-7"
      }
    },
    "run_id": "run_4b1b6b4acec648ecb52b28e7d74840bd",
    "metrics": [
      {
        "id": "fold_confidence",
        "label": "fold confidence",
        "value": 0.602,
        "source": {
          "model": "ESMFold",
          "version": "esmatlas-esmfold-v1"
        },
        "confidence": 0.52,
        "evidence_note": "derived from mean pLDDT on CA atoms",
        "confidence_band": [
          0.482,
          0.722
        ],
        "not_enough_confidence": true
      },
      {
        "id": "disorder_estimate",
        "label": "disorder estimate",
        "value": 1,
        "source": {
          "model": "PEPFOLD structure heuristic",
          "version": "pepfold-triage-v1"
        },
        "confidence": 0.52,
        "evidence_note": "estimated from loop proportion and low-confidence structure regions",
        "confidence_band": [
          0.88,
          1
        ],
        "not_enough_confidence": true
      },
      {
        "id": "aggregation_risk",
        "label": "aggregation risk",
        "value": 0.556,
        "source": {
          "model": "PEPFOLD developability heuristic",
          "version": "pepfold-triage-v1"
        },
        "confidence": 0.56,
        "evidence_note": "hydrophobic burden, aromatic burden, charge, and long hydrophobic runs",
        "confidence_band": [
          0.446,
          0.666
        ],
        "not_enough_confidence": false
      },
      {
        "id": "hydrophobic_burden",
        "label": "hydrophobic burden",
        "value": 0.6,
        "source": {
          "model": "PEPFOLD sequence analyzer",
          "version": "pepfold-triage-v1"
        },
        "confidence": 0.84,
        "evidence_note": "fraction of hydrophobic residues in sequence",
        "confidence_band": [
          0.56,
          0.64
        ],
        "not_enough_confidence": false
      },
      {
        "id": "charge_distribution_risk",
        "label": "charge distribution risk",
        "value": 0,
        "source": {
          "model": "PEPFOLD sequence analyzer",
          "version": "pepfold-triage-v1"
        },
        "confidence": 0.84,
        "evidence_note": "absolute net charge normalized by sequence length",
        "confidence_band": [
          0,
          0.04
        ],
        "not_enough_confidence": false
      },
      {
        "id": "solubility_risk",
        "label": "solubility risk",
        "value": 0.454,
        "source": {
          "model": "PEPFOLD developability heuristic",
          "version": "pepfold-triage-v1"
        },
        "confidence": 0.56,
        "evidence_note": "composite of aggregation risk, hydrophobic burden, and charge",
        "confidence_band": [
          0.344,
          0.564
        ],
        "not_enough_confidence": false
      },
      {
        "id": "developability_risk",
        "label": "developability risk",
        "value": 0.599,
        "source": {
          "model": "PEPFOLD developability heuristic",
          "version": "pepfold-triage-v1"
        },
        "confidence": 0.56,
        "evidence_note": "composite developability indicator used for triage",
        "confidence_band": [
          0.489,
          0.709
        ],
        "not_enough_confidence": false
      }
    ],
    "generated_at": "2026-06-16T04:25:03.418248+00:00",
    "report_version": "phase-a.v1",
    "sequence_length": 5,
    "synthesis_hints": [
      "high gly/pro content may affect folding kinetics"
    ],
    "motif_liabilities": [],
    "developability_flags": [
      {
        "flag": "high_disorder_estimate",
        "reason": "predicted disorder is elevated",
        "severity": "medium"
      }
    ],
    "low_confidence_reasons": [
      "DSSP unavailable; secondary structure uses pLDDT fallback."
    ]
  },
  "audit": {
    "input": {
      "sequence_length": 5,
      "sequence_sha256": "13201d02b42ae510b65ffbd04207e527df07731724d67b90eea59e2f95edcba4"
    },
    "output": {
      "report_sha256": "69d37487702f76beb25765b68b1a0e101cec04685b3507e1d17c556f2ce80dde"
    },
    "run_id": "run_4b1b6b4acec648ecb52b28e7d74840bd",
    "timestamp": "2026-06-16T04:25:03.418344+00:00",
    "pipeline_versions": {
      "pep_model_version": "claude-opus-4-7",
      "fold_model_version": "esmatlas-esmfold-v1",
      "triage_model_version": "pepfold-triage-v1",
      "secondary_structure_source": "plddt_fallback"
    }
  },
  "attestation": null,
  "next_experiments": {
    "engine": "pepfold-recs-v1",
    "recommendations": [
      {
        "id": "dls_sec",
        "technique": "DLS + SEC",
        "rationale": "measure hydrodynamic radius (DLS) and run size-exclusion to detect oligomers, soluble aggregates, or insoluble species before any binding assay.",
        "evidence": "aggregation_risk 56% (high)",
        "turnaround_days": [
          1,
          2
        ],
        "tier": "biophysical_validation"
      },
      {
        "id": "nmr_hsqc",
        "technique": "1H-15N HSQC",
        "rationale": "if disorder is real, peaks will collapse into a narrow proton dispersion. if the peptide is actually folded, peaks will spread out. cheapest way to distinguish IDP from misfold.",
        "evidence": "disorder_estimate 100% (high)",
        "turnaround_days": [
          2,
          5
        ],
        "tier": "biophysical_validation"
      },
      {
        "id": "serum_stability",
        "technique": "SERUM STABILITY + SOLUBILITY CURVE",
        "rationale": "track peptide concentration in 100% human serum over 0/1/4/24h; in parallel run a solubility titration in PBS. tells you whether the peptide survives long enough to act.",
        "evidence": "hydrophobic_burden 60% (high)",
        "turnaround_days": [
          3,
          7
        ],
        "tier": "biophysical_validation"
      }
    ]
  },
  "comment": "leu-enkephalin. the classic. five residues of pure loop, no structure to speak of, but it doesn't need any to do what it does at the opioid receptor. small and consequential.",
  "tweet": {
    "id": "2066739132387434970",
    "url": "https://x.com/pepfoldagent/status/2066739132387434970"
  }
}