ChEMBL-MCP-Server

概述

ChEMBL-MCP-Server 是模型上下文协议 (MCP) 与 ChEMBL 化学数据库之间的复杂集成，使 AI 助手能够执行复杂的化学信息学任务。它提供全面的化学搜索、靶点分析、生物活性数据、药物开发和化学属性分析功能。该服务器通过 stdio 实现适当的 MCP 通信，并包含全面的错误处理、API 集成以及常规和批处理功能。

试试问 AI

装完之后，这里有 5 个你可以让 AI 做的事：

• search_compoundsquery: string, limit?: number, offset?: number

  Search the ChEMBL database for compounds by name, synonym, or identifier.

  试试:Find compounds similar to aspirin试试:Search for compounds with the name 'paracetamol'
• get_compound_infochembl_id: string

  Get detailed information for a specific compound by ChEMBL ID.

  试试:Get detailed information about CHEMBL25试试:Retrieve properties for aspirin using its ChEMBL ID
• search_targetsquery: string, target_type?: string, organism?: string, limit?: number

  Search for biological targets by name or type.

  试试:Find dopamine receptor targets in humans试试:Search for targets related to cancer
• search_activitiestarget_chembl_id?: string, assay_chembl_id?: string, molecule_chembl_id?: string, activity_type?: string, limit?: number

  Search bioactivity measurements and assay results.

  试试:Find IC50 values for compound CHEMBL25试试:Search for all activities against target CHEMBL2095173
• batch_compound_lookupchembl_ids: string[]

  Process multiple ChEMBL IDs efficiently.

  试试:Get information for multiple compounds: CHEMBL25, CHEMBL59, CHEMBL1642试试:Batch lookup for 10 different compounds
• search_by_inchiinchi_key?: string, inchi_string?: string

  Find compounds by InChI key or InChI string.

  试试:Find compounds with this InChI key: ...试试:Search for compounds matching this InChI string
• get_compound_structurechembl_id: string, format: string

  Retrieve chemical structures in various formats.

  试试:Get structure of aspirin in SMILES format试试:Retrieve MOL file structure for CHEMBL25
• search_similar_compoundschembl_id: string, similarity_threshold: number

  Find chemically similar compounds using Tanimoto similarity.

  试试:Find compounds similar to aspirin with 0.8 similarity试试:Search for compounds similar to CHEMBL25 with 0.7 threshold
• get_target_infochembl_id: string

  Get detailed target information by ChEMBL target ID.

  试试:Get detailed information for target CHEMBL2095173试试:Retrieve properties for a specific target ID
• get_target_compoundschembl_id: string

  Get compounds tested against specific targets.

  试试:Find compounds tested against target CHEMBL2095173试试:Get all compounds that interact with a specific target
• search_by_activity_typeactivity_type: string, min_value?: number, max_value?: number

  Find bioactivity data by activity type and value range.

  试试:Find all IC50 values between 1 and 100 nM试试:Search for Ki values less than 10 micromolar
• get_dose_responsechembl_id: string

  Get dose-response data and activity profiles.

  试试:Get dose-response data for CHEMBL25试试:Retrieve activity profiles for a specific compound

可对比工具

安装

git clone <repository-url>
cd chembl-server

npm install

npm run build

{
  "mcpServers": {
    "chembl": {
      "command": "node",
      "args": ["/path/to/chembl-server/build/index.js"],
      "env": {}
    }
  }
}

FAQ

这个服务器是否与 ChEMBL 官方关联？

不，这是一个由 Augmented Nature 开发的非官方 MCP 服务器，通过 ChEMBL 的 REST API 提供对数据库的访问。

可以分析哪些类型的化学属性？

该服务器提供用于 ADMET 分析、分子描述符、溶解度预测和药物相似性评估的工具，使用 Lipinski 五规则等指标。

ChEMBL-MCP-Server 对比