ChEMBL Search Similar Molecules

Overview

Search for molecules similar to a given SMILES, chembl_id, or compound or drug name, using the ChEMBL Web Services. Note: This tool is designed for small molecule compounds only. Biologics (antibodies, proteins, oligonucleotides, etc.) do not have SMILES structures and cannot be used for similarity search. For biologics similarity search, use BLAST_protein_search (requires amino acid sequence) or UniProt_search. For small molecules, use PubChem_search_compounds_by_similarity (requires SMILES input).

Status

The most recent probe succeeded. Safe to call from the agent today.

Last probed

1d ago

Last success

1d ago

Last latency

17125ms

Schema

JSON Schema the agent (or your API call) must match.

{
  "properties": {
    "max_results": {
      "default": 20,
      "description": "Maximum number of results to return.",
      "type": "integer"
    },
    "query": {
      "description": "SMILES string, chembl_id, or compound or drug name. Note: Only small molecule compounds are supported. Biologics (antibodies, proteins, etc.) will return an error as they lack SMILES structures.",
      "type": "string"
    },
    "similarity_threshold": {
      "default": 80,
      "description": "Similarity threshold (0–100).",
      "type": "integer"
    }
  },
  "required": [
    "query",
    "similarity_threshold",
    "max_results"
  ],
  "type": "object"
}

Examples (1)

{
  "max_results": 1,
  "query": "BRCA1",
  "similarity_threshold": 1
}

Identifiers

Catalog ID

tu_ChEMBL_search_similar_molecules

Tool name

ChEMBL_search_similar_molecules

Added

2026-04-30 22:47Z

Tags

tooluniverse, slow