lead-compound-optimization

name	lead_compound_optimization
description	Lead Compound Optimization - Optimize a lead compound: validate SMILES, compute drug-likeness, predict ADMET properties, and check ChEMBL bioactivity. Use this skill for medicinal chemistry tasks involving is valid smiles calculate mol drug chemistry pred molecule admet search activity. Combines 4 tools from 3 SCP server(s).

Lead Compound Optimization

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

Description

Optimize a lead compound: validate SMILES, compute drug-likeness, predict ADMET properties, and check ChEMBL bioactivity.

Tools Used

• is_valid_smiles from server-2 (streamable-http) - https://scp.intern-ai.org.cn/api/v1/mcp/2/DrugSDA-Tool
• calculate_mol_drug_chemistry from server-2 (streamable-http) - https://scp.intern-ai.org.cn/api/v1/mcp/2/DrugSDA-Tool
• pred_molecule_admet from server-3 (streamable-http) - https://scp.intern-ai.org.cn/api/v1/mcp/3/DrugSDA-Model
• search_activity from chembl-server (streamable-http) - https://scp.intern-ai.org.cn/api/v1/mcp/4/Origene-ChEMBL

Workflow

1. Validate SMILES
2. Calculate drug-likeness metrics
3. Predict ADMET
4. Search ChEMBL bioactivity

Test Case

Input

{
    "smiles": "CC(=O)Oc1ccccc1C(=O)O"
}

Expected Steps

1. Validate SMILES
2. Calculate drug-likeness metrics
3. Predict ADMET
4. Search ChEMBL bioactivity

Usage Example

Note: Replace sk-b04409a1-b32b-4511-9aeb-22980abdc05c with your own SCP Hub API Key. You can obtain one from the SCP Platform.

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

SERVERS = {
    "server-2": "https://scp.intern-ai.org.cn/api/v1/mcp/2/DrugSDA-Tool",
    "server-3": "https://scp.intern-ai.org.cn/api/v1/mcp/3/DrugSDA-Model",
    "chembl-server": "https://scp.intern-ai.org.cn/api/v1/mcp/4/Origene-ChEMBL"
}

async def connect(url, stack):
    transport = streamablehttp_client(url=url, headers={"SCP-HUB-API-KEY": "sk-b04409a1-b32b-4511-9aeb-22980abdc05c"})
    read, write, _ = await stack.enter_async_context(transport)
    ctx = ClientSession(read, write)
    session = await stack.enter_async_context(ctx)
    await session.initialize()
    return session

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)
    :  (result)

  ():
      AsyncExitStack()  stack:
        
        sessions = {}
        sessions[] =  connect(, stack)
        sessions[] =  connect(, stack)
        sessions[] =  connect(, stack)

        
        
        result_1 =  sessions[].call_tool(, arguments={})
        data_1 = parse(result_1)
        ()

        
        result_2 =  sessions[].call_tool(, arguments={})
        data_2 = parse(result_2)
        ()

        
        result_3 =  sessions[].call_tool(, arguments={})
        data_3 = parse(result_3)
        ()

        
        result_4 =  sessions[].call_tool(, arguments={})
        data_4 = parse(result_4)
        ()

        
        ()

 __name__ == :
    asyncio.run(main())