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internscience/scp/disease-compound-pipeline

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PublishedJune 16, 2026 at 11:17 PM

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version: "1.0.0" name: disease_compound_pipeline description: "Disease-Specific Compound Screening - Screen compounds for disease: get DLEPS score for disease relevance, predict ADMET, and check drug-likeness. Use this skill for drug discovery tasks involving calculate dleps score pred molecule admet calculate mol drug chemistry get compound by name. Combines 4 tools from 3 SCP server(s)."

Disease-Specific Compound Screening

Discipline: Drug Discovery | Tools Used: 4 | Servers: 3

Description

Screen compounds for disease: get DLEPS score for disease relevance, predict ADMET, and check drug-likeness.

Tools Used

`calculate_dleps_score` from server-3 (streamable-http) - https://scp.intern-ai.org.cn/api/v1/mcp/3/DrugSDA-Model
`pred_molecule_admet` from server-3 (streamable-http) - https://scp.intern-ai.org.cn/api/v1/mcp/3/DrugSDA-Model
`calculate_mol_drug_chemistry` from server-2 (streamable-http) - https://scp.intern-ai.org.cn/api/v1/mcp/2/DrugSDA-Tool
`get_compound_by_name` from pubchem-server (streamable-http) - https://scp.intern-ai.org.cn/api/v1/mcp/8/Origene-PubChem

Workflow

Calculate DLEPS disease relevance score
Predict ADMET properties
Evaluate drug-likeness
Get PubChem compound details

Test Case

Input

json

{
    "smiles": [
        "CC(=O)Oc1ccccc1C(=O)O"
    ],
    "disease_name": "breast cancer"
}

Expected Steps

Calculate DLEPS disease relevance score
Predict ADMET properties
Evaluate drug-likeness
Get PubChem compound details

Usage Example

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

python

import asyncio
import json
from mcp import ClientSession
from mcp.client.streamable_http import streamablehttp_client
from mcp.client.sse import sse_client
SERVERS = {
    "server-3": "https://scp.intern-ai.org.cn/api/v1/mcp/3/DrugSDA-Model",
    "server-2": "https://scp.intern-ai.org.cn/api/v1/mcp/2/DrugSDA-Tool",
    "pubchem-server": "https://scp.intern-ai.org.cn/api/v1/mcp/8/Origene-PubChem"
}
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["server-3"], _, _ = await connect("https://scp.intern-ai.org.cn/api/v1/mcp/3/DrugSDA-Model", "streamable-http")
    sessions["server-2"], _, _ = await connect("https://scp.intern-ai.org.cn/api/v1/mcp/2/DrugSDA-Tool", "streamable-http")
    sessions["pubchem-server"], _, _ = await connect("https://scp.intern-ai.org.cn/api/v1/mcp/8/Origene-PubChem", "streamable-http")
    # Execute workflow steps
    # Step 1: Calculate DLEPS disease relevance score
    result_1 = await sessions["server-3"].call_tool("calculate_dleps_score", arguments={})
    data_1 = parse(result_1)
    print(f"Step 1 result: {json.dumps(data_1, indent=2, ensure_ascii=False)[:500]}")
    # Step 2: Predict ADMET properties
    result_2 = await sessions["server-3"].call_tool("pred_molecule_admet", arguments={})
    data_2 = parse(result_2)
    print(f"Step 2 result: {json.dumps(data_2, indent=2, ensure_ascii=False)[:500]}")
    # Step 3: Evaluate drug-likeness
    result_3 = await sessions["server-2"].call_tool("calculate_mol_drug_chemistry", arguments={})
    data_3 = parse(result_3)
    print(f"Step 3 result: {json.dumps(data_3, indent=2, ensure_ascii=False)[:500]}")
    # Step 4: Get PubChem compound details
    result_4 = await sessions["pubchem-server"].call_tool("get_compound_by_name", 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())

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