Get screened small molecule candidates

client.SmallMolecule.LibraryScreen.ListResults(ctx, id, query) (*CursorPage[SmallMoleculeLibraryScreenListResultsResponse], error)

GET/compute/v1/small-molecule/library-screen/{id}/results

Retrieve paginated results from a library screen

ParametersExpand Collapse

id string

query SmallMoleculeLibraryScreenListResultsParams

AfterID param.Field[string]optional

Return results after this ID

BeforeID param.Field[string]optional

Return results before this ID

Limit param.Field[int64]optional

Max results to return. Defaults to 100.

minimum1

maximum1000

WorkspaceID param.Field[string]optional

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

ReturnsExpand Collapse

type SmallMoleculeLibraryScreenListResultsResponse struct{…}

Result for a single screened small molecule

ID string

Unique result ID

Artifacts SmallMoleculeLibraryScreenListResultsResponseArtifacts

Archive SmallMoleculeLibraryScreenListResultsResponseArtifactsArchive

URL string

URL to download the file

formaturi

URLExpiresAt Time

When the presigned URL expires

formatdate-time

Structure SmallMoleculeLibraryScreenListResultsResponseArtifactsStructure

URL string

URL to download the file

formaturi

URLExpiresAt Time

When the presigned URL expires

formatdate-time

CreatedAt Time

formatdate-time

Metrics SmallMoleculeLibraryScreenListResultsResponseMetrics

Scoring metrics for a screened small molecule

BindingConfidence float64

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

ComplexIplddt float64

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

ComplexPlddt float64

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

Iptm float64

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

OptimizationScore float64

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

Ptm float64

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

StructureConfidence float64

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

Smiles string

SMILES string of the screened molecule

ExternalID stringoptional

Client-provided identifier for this molecule, if provided

Warnings []SmallMoleculeLibraryScreenListResultsResponseWarningoptional

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

Get screened small molecule candidates

package main

import (
  "context"
  "fmt"

  "github.com/boltz-bio/boltz-api-go"
  "github.com/boltz-bio/boltz-api-go/option"
)

func main() {
  client := boltzapi.NewClient(
    option.WithAPIKey("My API Key"),
  )
  page, err := client.SmallMolecule.LibraryScreen.ListResults(
    context.TODO(),
    "id",
    boltzapi.SmallMoleculeLibraryScreenListResultsParams{

    },
  )
  if err != nil {
    panic(err.Error())
  }
  fmt.Printf("%+v\n", page)
}

{
  "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"
        }
      },
      "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",
      "external_id": "external_id",
      "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"
        }
      },
      "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",
      "external_id": "external_id",
      "warnings": [
        {
          "code": "code",
          "message": "message"
        }
      ]
    }
  ],
  "first_id": "first_id",
  "has_more": true,
  "last_id": "last_id"
}