Get generated small molecule designs

GET/compute/v1/small-molecule/design/{id}/results

Retrieve paginated results from a design run

Path ParametersExpand Collapse

id: string

Query ParametersExpand Collapse

after_id: optional string

Return results after this ID

before_id: optional string

Return results before this ID

limit: optional number

Max results to return. Defaults to 100.

minimum1

maximum1000

workspace_id: optional string

Workspace ID. Only used with admin API keys. Ignored (or validated) for workspace-scoped keys.

ReturnsExpand Collapse

data: array of object { id, artifacts, created_at, 4 more }

id: string

Unique result ID

artifacts: object { archive, structure, ligand_structure }

archive: object { url, url_expires_at }

url: string

URL to download the file

formaturi

url_expires_at: string

When the presigned URL expires

formatdate-time

structure: object { url, url_expires_at }

url: string

URL to download the file

formaturi

url_expires_at: string

When the presigned URL expires

formatdate-time

ligand_structure: optional object { url, url_expires_at }

url: string

URL to download the file

formaturi

url_expires_at: string

When the presigned URL expires

formatdate-time

created_at: string

formatdate-time

metrics: object { binding_confidence, complex_iplddt, complex_plddt, 4 more }

Scoring metrics for a designed small molecule

binding_confidence: number

Confidence that the molecule binds the target (0-1). Primary metric for hit discovery.

complex_iplddt: number

Interface pLDDT for the complex (0-1 float). Confidence at the binding interface.

complex_plddt: number

pLDDT for the full complex (0-1 float).

iptm: number

Interface predicted TM score (0-1). Confidence in relative positioning of ligand and protein.

optimization_score: number

Binding strength ranking score for lead optimization. Higher values indicate stronger predicted binding.

ptm: number

Predicted TM score (0-1). Global structure quality metric.

structure_confidence: number

Confidence in the predicted 3D structure (0-1).

smiles: string

SMILES string of the designed molecule

adme: optional object { lipophilicity, permeability, solubility }

Tier 1 ADME summary values for this molecule.

lipophilicity: number

Lipophilicity score from the internal LogD prediction.

permeability: number

Permeability score for this molecule.

solubility: "high-confidence" or "medium-confidence" or "high-risk"

Solubility judgement for this molecule.

One of the following:

"high-confidence"

"medium-confidence"

"high-risk"

warnings: optional array of object { code, message }

Warnings about potential quality issues with this result.

code: string

Machine-readable warning code (e.g. “low_confidence”, “unusual_geometry”)

message: string

Human-readable description of the warning

first_id: string

ID of the first item. Use as before_id for the previous page.

has_more: boolean

last_id: string

ID of the last item. Use as after_id for the next page.

Get generated small molecule designs

curl https://api.boltz.bio/compute/v1/small-molecule/design/$ID/results \
    -H "x-api-key: $BOLTZ_API_KEY"

{
  "data": [
    {
      "id": "id",
      "artifacts": {
        "archive": {
          "url": "https://example.com",
          "url_expires_at": "2019-12-27T18:11:19.117Z"
        },
        "structure": {
          "url": "https://example.com",
          "url_expires_at": "2019-12-27T18:11:19.117Z"
        },
        "ligand_structure": {
          "url": "https://example.com",
          "url_expires_at": "2019-12-27T18:11:19.117Z"
        }
      },
      "created_at": "2019-12-27T18:11:19.117Z",
      "metrics": {
        "binding_confidence": 0,
        "complex_iplddt": 0,
        "complex_plddt": 0,
        "iptm": 0,
        "optimization_score": 0,
        "ptm": 0,
        "structure_confidence": 0
      },
      "smiles": "smiles",
      "adme": {
        "lipophilicity": 0,
        "permeability": 0,
        "solubility": "high-confidence"
      },
      "warnings": [
        {
          "code": "code",
          "message": "message"
        }
      ]
    }
  ],
  "first_id": "first_id",
  "has_more": true,
  "last_id": "last_id"
}

Returns Examples

{
  "data": [
    {
      "id": "id",
      "artifacts": {
        "archive": {
          "url": "https://example.com",
          "url_expires_at": "2019-12-27T18:11:19.117Z"
        },
        "structure": {
          "url": "https://example.com",
          "url_expires_at": "2019-12-27T18:11:19.117Z"
        },
        "ligand_structure": {
          "url": "https://example.com",
          "url_expires_at": "2019-12-27T18:11:19.117Z"
        }
      },
      "created_at": "2019-12-27T18:11:19.117Z",
      "metrics": {
        "binding_confidence": 0,
        "complex_iplddt": 0,
        "complex_plddt": 0,
        "iptm": 0,
        "optimization_score": 0,
        "ptm": 0,
        "structure_confidence": 0
      },
      "smiles": "smiles",
      "adme": {
        "lipophilicity": 0,
        "permeability": 0,
        "solubility": "high-confidence"
      },
      "warnings": [
        {
          "code": "code",
          "message": "message"
        }
      ]
    }
  ],
  "first_id": "first_id",
  "has_more": true,
  "last_id": "last_id"
}