DrugMind API Documentation
Welcome to the DrugMind API. This documentation covers all available endpoints for molecular analysis, virtual screening, and AI agent interactions.
# Base URL https://api.drugmind.ai/v1 # Example: Search for molecules curl -X GET "https://api.drugmind.ai/v1/molecules/search?q=aspirin" \ -H "Authorization: Bearer YOUR_API_KEY"
Authentication
All API requests require an API key passed in the Authorization header:
Authorization: Bearer YOUR_API_KEY
Rate Limits
API rate limits vary by plan:
| Plan | Requests/min | Requests/day |
|---|---|---|
| Free | 10 | 1,000 |
| Pro | 100 | 50,000 |
| Enterprise | Unlimited | Unlimited |
Search Molecules
GET
/molecules/search
Search for molecules by name, SMILES, or structural similarity.
Parameters
| Name | Type | Required | Description |
|---|---|---|---|
| q | string | Required | Search query (name, SMILES, or InChI) |
| limit | integer | Optional | Max results (default: 20, max: 100) |
| similarity | float | Optional | Similarity threshold (0.0-1.0) |
Response
200 OK
{
"results": [
{
"id": "mol_001",
"name": "Aspirin",
"smiles": "CC(=O)OC1=CC=CC=C1C(=O)O",
"mw": 180.16,
"logp": 1.2
}
],
"total": 1
}Try It Out
Get Molecular Properties
GET
/molecules/{id}/properties
Get detailed molecular properties including ADMET predictions.
Response
200 OK
{
"molecular_weight": 180.16,
"logp": 1.2,
"hba": 4,
"hbd": 1,
"psa": 63.6,
"admet": {
"absorption": 0.95,
"distribution": 0.85,
"metabolism": 0.70,
"excretion": 0.80,
"toxicity_risk": 0.15
}
}Predict ADMET
POST
/predict/admet
Run ADMET prediction on a molecule using our AI models.
Request Body
{
"smiles": "CC(=O)OC1=CC=CC=C1C(=O)O",
"model": "admet-v2"
}Virtual Screening
POST
/screen/virtual
Run virtual screening against a target protein using DrugCLIP model.
Request Body
{
"target_pdb": "1ABC",
"library": "chembl",
"num_results": 100,
"min_score": 0.7
}Molecular Docking
POST
/dock/molecular
Perform molecular docking simulation using AutoDock Vina.
List Agents
GET
/agents
List all available AI agents and their capabilities.
Response
200 OK
{
"agents": [
{
"id": "agent_001",
"name": "MolDesigner",
"role": "Molecular Design",
"status": "active"
}
]
}Run Agent
POST
/agents/{id}/run
Execute an AI agent task with specified parameters.
Request Body
{
"task": "Analyze binding pocket for PDB 1ABC",
"parameters": {
"depth": "detailed",
"include_3d": true
}
}