Quantum Drug Discovery

MoleculeGen

102x faster molecular screening powered by 913 IBM Heron qubits. From target identification to lead optimization in a single quantum-accelerated pipeline.

Try Demo API Docs

Pipeline

Quantum-Accelerated Discovery

Four-stage pipeline from target identification to optimized lead compounds, powered by variational quantum eigensolver circuits.

Step 01

Target ID

Identify disease-relevant protein targets using quantum-enhanced binding pocket analysis. Leverages VQE ground-state estimation to compute protein folding energies with chemical accuracy (<1.6 mHa).

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Step 02

Quantum Screen

Screen candidate molecules against target using quantum molecular simulations. Evaluates binding affinity, ADMET properties, and toxicity in parallel across 6 Heron backends at 12.5ms per molecule.

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Step 03

ADC-Linker

Design antibody-drug conjugate linkers with quantum-optimized stability. Simulates linker-payload bond energies and cleavage kinetics to maximize therapeutic index while minimizing off-target effects.

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Step 04

Lead Optimize

Multi-objective optimization of lead compounds using quantum annealing and QAOA. Simultaneously optimizes potency, selectivity, solubility, metabolic stability, and synthetic accessibility scores.

Specifications

Technical Specifications

Built for production-grade quantum chemistry with hardware-accelerated simulation.

Supported Molecules

Small molecules (drug-like, Lipinski-compliant)
Peptides up to 50 residues
Metal-organic complexes
ADC linker-payloads
SMILES, InChI, MOL2, SDF input formats

Computational Limits

Max atoms200 heavy atoms
Max qubits156 per circuit
Batch size10,000 molecules/job
Backends6 IBM Heron R2
Throughput~80 molecules/sec

Quantum Methods

Basis setsSTO-3G, 6-31G, cc-pVDZ
AnsatzUCCSD, ADAPT-VQE, HEA
OptimizerCOBYLA, L-BFGS-B, SPSA
QECFidelity-first error mitigation
ScoringAffinity, toxicity, solubility, ADMET

Integrations

Build With MoleculeGen

Integrate quantum molecular screening into your existing workflows with our SDK, API, or Salesforce connector.

Python SDK

Native Python client with async support, auto-retry, and streaming results.

from epochcore import MoleculeGen

mg = MoleculeGen(api_key="YOUR_KEY")
results = mg.screen(
    smiles=["CC(=O)Oc1ccccc1C(=O)O"],
    target="EGFR",
    basis_set="sto-3g"
)
print(results.binding_affinity)

REST API

OpenAPI 3.1-compliant endpoints. JSON in, JSON out. Works with any HTTP client.

curl -X POST \
  /v1/moleculegen/screen \
  -H "Authorization: Bearer KEY" \
  -d '{
    "smiles": ["..."],
    "target_protein": "EGFR",
    "basis_set": "sto-3g"
  }'

Salesforce Apex

Direct integration with Salesforce Health Cloud and Life Sciences for clinical pipeline management.

EpochCore.MoleculeScreen req =
  new EpochCore.MoleculeScreen();
req.smiles = new List<String>{
  'CC(=O)Oc1ccccc1C(=O)O'
};
req.targetProtein = 'EGFR';
EpochCore.ScreenResult res =
  EpochCore.MoleculeGenAPI.screen(req);