Accelerated Drug Screening
Significantly reduce the computational time required for virtual high-throughput screening of compound libraries.
Pharmaceuticals
Industry Sector: Life Sciences & Drug Discovery
Lead Beneficiary: Tecnalia
The Industry Challenge
Early-stage drug discovery relies heavily on simulating molecular structures, specifically protein-ligand docking to predict how drug candidates bind to target molecules. Simulating quantum-mechanical interactions of large molecules on classical supercomputers requires exponential compute time and energy, creating a major bottleneck in bringing new therapeutics to market.
The Approach
Tecnalia applies quantum chemistry and molecular simulation algorithms through the Q-VERSE unified SDK.
Hybrid Quantum Chemistry: Offloading computationally intensive Hamiltonian ground-state energy calculations from classical EuroHPC nodes to target QPUs.
SDK Portability: Using Eclipse Qrisp to write hardware-agnostic docking algorithms that can be tested seamlessly on various quantum backends without rewriting core logic.
Key Objectives & Expected Impact
Binding Precision
Achieve higher accuracy in predicting molecular binding energies compared to pure classical approximations.
Modular Middleware
Establish reusable quantum chemistry pipelines for European pharmaceutical research.