ChEMBL MCP Server

MIT License

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search_similar_compounds

Identify chemically similar compounds by inputting a SMILES string, setting a similarity threshold, and specifying result limits using the ChEMBL MCP Server.

Instructions

Find chemically similar compounds using Tanimoto similarity

Input Schema

Name	Required	Description
`limit`	No	Number of results to return (1-1000, default: 25)
`similarity`	No	Similarity threshold (0-1, default: 0.7)
`smiles`	Yes	SMILES string of the query molecule

Input Schema (JSON Schema)

{
  "properties": {
    "limit": {
      "description": "Number of results to return (1-1000, default: 25)",
      "maximum": 1000,
      "minimum": 1,
      "type": "number"
    },
    "similarity": {
      "description": "Similarity threshold (0-1, default: 0.7)",
      "maximum": 1,
      "minimum": 0,
      "type": "number"
    },
    "smiles": {
      "description": "SMILES string of the query molecule",
      "type": "string"
    }
  },
  "required": [
    "smiles"
  ],
  "type": "object"
}

MCP directory API

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curl -X GET 'https://glama.ai/api/mcp/v1/servers/Augmented-Nature/ChEMBL-MCP-Server'

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