drug-target-structure

# Drug-Target Structural Biology **Discipline**: Structural Pharmacology | **Tools Used**: 4 | **Servers**: 3 ## Description Integrate drug and target structure: get drug from ChEMBL, target structure from PDB, dock them, and predict ADMET. ## Tools Used - **`get_drug_by_name`** from `chembl-server` (streamable-http) - `https://scp.intern-ai.org.cn/api/v1/mcp/4/Origene-ChEMBL` - **`retrieve_protein_data_by_pdbcode`** from `server-2` (streamable-http) - `https://scp.intern-ai.org.cn/api/v1/mcp/2/DrugSDA-Tool` - **`quick_molecule_docking`** 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` ## Workflow 1. Get drug data from ChEMBL 2. Download target structure 3. Perform molecular docking 4. Predict ADMET for drug ## Test Case ### Input ```json { "drug": "imatinib", "pdb_code": "1IEP" } ``` ### Expected Steps 1. Get drug data from ChEMBL 2. Download target structure 3. Perform molecular docking 4. Predict ADMET for drug ## Usage Example > **Note:** Replace `<YOUR_SCP_HUB_API_KEY>` with your own SCP Hub API Key. You can obtain one from the [SCP Platform](https://scphub.intern-ai.org.cn). ```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 = { "chembl-server": "https://scp.intern-ai.org.cn/api/v1/mcp/4/Origene-ChEMBL", "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" } 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["server-2"], _, _ = await connect("https://scp.intern-ai.org.cn/api/v1/mcp/2/DrugSDA-Tool", "streamable-http") sessions["server-3"], _, _ = await connect("https://scp.intern-ai.org.cn/api/v1/mcp/3/DrugSDA-Model", "streamable-http") # Execute workflow steps # Step 1: Get drug data from ChEMBL result_1 = await sessions["chembl-server"].call_tool("get_drug_by_name", arguments={}) data_1 = parse(result_1) print(f"Step 1 result: {json.dumps(data_1, indent=2, ensure_ascii=False)[:500]}") # Step 2: Download target structure result_2 = await sessions["server-2"].call_tool("retrieve_protein_data_by_pdbcode", arguments={}) data_2 = parse(result_2) print(f"Step 2 result: {json.dumps(data_2, indent=2, ensure_ascii=False)[:500]}") # Step 3: Perform molecular docking result_3 = await sessions["server-3"].call_tool("quick_molecule_docking", arguments={}) data_3 = parse(result_3) print(f"Step 3 result: {json.dumps(data_3, indent=2, ensure_ascii=False)[:500]}") # Step 4: Predict ADMET for drug result_4 = await sessions["server-3"].call_tool("pred_molecule_admet", 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()) ```