DockingCPU5 credits

AutoDock Vina — Molecular Docking

Physics-based docking with binding affinity scoring

AutoDock Vina is the gold standard for physics-based molecular docking. It uses a scoring function combining van der Waals, hydrogen bonding, and hydrophobic interactions to predict binding affinity in kcal/mol.

$0.05

per API call

credits per call

/v1/docking/vina

API endpoint

Features

Binding affinity scoring in kcal/mol

Multiple binding pose generation

Well-validated physics-based scoring

CPU-based — no GPU required

Widely cited in literature

Configurable search box parameters

Quick Start

AutoDock Vina — Python Examplepython

import requests

API_KEY = "sk-sci-your-key-here"
url = "https://scirouter.ai/v1/docking/vina"

response = requests.post(url, json={
    "protein_pdb": open("receptor.pdb").read(),
    "ligand_smiles": "c1ccc(NC(=O)c2ccccc2)cc1",
    "center": [10.0, 20.0, 30.0],
    "box_size": [25.0, 25.0, 25.0]
}, headers={"Authorization": f"Bearer {API_KEY}"})

result = response.json()
print(f"Binding affinity: {result['affinity']} kcal/mol")