Harnessing quantum mechanics for the next frontier in drug discovery
Quantum simulations replicate atomic and molecular interactions by leveraging the principles of quantum mechanics. They model electron behavior and predict how molecules behave in various states — something classical computers struggle to do accurately for complex molecules.
This sample simulates the Hydrogen molecule and predicts its molecular energy.
# PennyLane Example: Simulating H₂ Molecule
import pennylane as qml
from pennylane import numpy as np
symbols = ["H", "H"]
coordinates = np.array([[0.0, 0.0, 0.0], [0.0, 0.0, 0.74]])
H, qubits = qml.qchem.molecular_hamiltonian(symbols, coordinates)
dev = qml.device("default.qubit", wires=qubits)
@qml.qnode(dev)
def circuit(params):
qml.templates.StronglyEntanglingLayers(params, wires=range(qubits))
return qml.expval(H)
params = np.random.random((1, qubits, 3))
print("Energy:", circuit(params))
Explore how Astra Vida simulates molecules using quantum circuits. Click on each to see the code.
Tests Hamiltonian simulation accuracy.
Tests triatomic geometries and quantum energy estimation.
Simulates complex tetrahedral systems.
Open-shell molecule with spin handling.
Users specify target molecules (e.g., malaria drugs) and bond structures.
We build quantum operators representing the molecular system’s energy.
Custom variational circuits estimate ground-state energy configurations.
Classical optimizers refine circuit parameters to minimize energy output.
We validate our system by rediscovering approved compounds using quantum simulations.
These simulations serve as proof-of-concept for our platform’s predictive power before we proceed to novel drug candidates.
Explore how Astra Vida leverages quantum simulations to accelerate each critical stage of drug development.
Simulate biomolecular interactions to pinpoint high-value protein targets linked to specific diseases.
Use VQE and quantum chemistry to fine-tune molecular structures for maximum binding efficiency.
Predict potential toxicity of candidate compounds using quantum-based energy profiling and AI models.
Quantify how tightly a drug binds to its target using quantum eigenvalue estimations and molecular modeling.
Explore the quantum mechanics driving Astra Vida’s drug discovery system.
Access our Quantum Drug Discovery API for integration, simulation, and compound queries.
POST /api/v1/simulate
Input molecule geometry and get back predicted ground-state energy.
GET /api/v1/compounds
Retrieve a list of successfully simulated compounds and drugs.
POST /api/v1/request
Submit a compound structure or name for quantum evaluation.
Tell us what you think or suggest a new compound you'd like simulated.
