Substructure Activity Search

Substructure-Activity Relationship

Discipline: Medicinal Chemistry | Tools Used: 4 | Servers: 3

Description

Analyze substructure-activity: ChEMBL substructure search, activity data, PubChem compounds, and similarity.

Tools Used

• get_substructure_by_smiles from chembl-server (streamable-http) - https://scp.intern-ai.org.cn/api/v1/mcp/4/Origene-ChEMBL
• search_activity from chembl-server (streamable-http) - https://scp.intern-ai.org.cn/api/v1/mcp/4/Origene-ChEMBL
• search_pubchem_by_smiles from pubchem-server (streamable-http) - https://scp.intern-ai.org.cn/api/v1/mcp/8/Origene-PubChem
• calculate_smiles_similarity from server-2 (streamable-http) - https://scp.intern-ai.org.cn/api/v1/mcp/2/DrugSDA-Tool

Workflow

1. Search ChEMBL by substructure
2. Get bioactivity data for hits
3. Search PubChem for related compounds
4. Compute similarity matrix

Test Case

Input

{
    "smiles": "c1ccc2[nH]ccc2c1"
}

Expected Steps

1. Search ChEMBL by substructure
2. Get bioactivity data for hits
3. Search PubChem for related compounds
4. Compute similarity matrix

Usage Example

Note: Replace <YOUR_SCP_HUB_API_KEY> with your own SCP Hub API Key. You can obtain one from the SCP Platform.

import asyncio
import json
from mcp import ClientSession
from mcp.client.streamable_http import streamablehttp_client
from mcp.client.sse import sse_client

SERVERS = {
    "chembl-server": "https://scp.intern-ai.org.cn/api/v1/mcp/4/Origene-ChEMBL",
    "pubchem-server": "https://scp.intern-ai.org.cn/api/v1/mcp/8/Origene-PubChem",
    "server-2": "https://scp.intern-ai.org.cn/api/v1/mcp/2/DrugSDA-Tool"
}

async def connect(url, transport_type):
    transport = streamablehttp_client(url=url, headers={"SCP-HUB-API-KEY": "<YOUR_SCP_HUB_API_KEY>"})
    read, write, _ = await transport.__aenter__()
    ctx = ClientSession(read, write)
    session = await ctx.__aenter__()
    await session.initialize()
    return session, ctx, transport

def parse(result):
    try:
        if hasattr(result, 'content') and result.content:
            c = result.content[0]
            if hasattr(c, 'text'):
                try: return json.loads(c.text)
                except: return c.text
        return str(result)
    except: return str(result)

async def main():
    # Connect to required servers
    sessions = {}
    sessions["chembl-server"], _, _ = await connect("https://scp.intern-ai.org.cn/api/v1/mcp/4/Origene-ChEMBL", "streamable-http")
    sessions["pubchem-server"], _, _ = await connect("https://scp.intern-ai.org.cn/api/v1/mcp/8/Origene-PubChem", "streamable-http")
    sessions["server-2"], _, _ = await connect("https://scp.intern-ai.org.cn/api/v1/mcp/2/DrugSDA-Tool", "streamable-http")

    # Execute workflow steps
    # Step 1: Search ChEMBL by substructure
    result_1 = await sessions["chembl-server"].call_tool("get_substructure_by_smiles", arguments={})
    data_1 = parse(result_1)
    print(f"Step 1 result: {json.dumps(data_1, indent=2, ensure_ascii=False)[:500]}")

    # Step 2: Get bioactivity data for hits
    result_2 = await sessions["chembl-server"].call_tool("search_activity", arguments={})
    data_2 = parse(result_2)
    print(f"Step 2 result: {json.dumps(data_2, indent=2, ensure_ascii=False)[:500]}")

    # Step 3: Search PubChem for related compounds
    result_3 = await sessions["pubchem-server"].call_tool("search_pubchem_by_smiles", arguments={})
    data_3 = parse(result_3)
    print(f"Step 3 result: {json.dumps(data_3, indent=2, ensure_ascii=False)[:500]}")

    # Step 4: Compute similarity matrix
    result_4 = await sessions["server-2"].call_tool("calculate_smiles_similarity", arguments={})
    data_4 = parse(result_4)
    print(f"Step 4 result: {json.dumps(data_4, indent=2, ensure_ascii=False)[:500]}")

    # Cleanup
    print("Workflow complete!")

if __name__ == "__main__":
    asyncio.run(main())