Quantum computing in drug discovery

Abstract

Early-stage decisions in the pharmaceutical development process carry outsized consequences for eventual clinical success, yet the computational tools underpinning these decisions remain fundamentally constrained. Computer-aided drug design (CADD) has transformed how researchers navigate chemical space and predict ligand–target interactions, but classical implementations rely on mechanical force-field approximations that fail to capture polarisation, charge transfer, and electron correlation effects central to molecular recognition and reactivity. Quantum-mechanical treatments that correctly describe these phenomena scale exponentially with system size on classical hardware, rendering them impractical for drug-relevant biomolecules. Quantum computing offers a physically motivated path beyond this scaling barrier: by exploiting superposition, entanglement, and interference, quantum algorithms can in principle simulate electronic structure with polynomial resource requirements for targeted problem classes. This article provides a theoretical review of how quantum computation integrates throughout the drug discovery pipeline, from target identification to lead optimisation. Its primary contribution is a pipeline-level mapping of quantum methods—including the Variational Quantum Eigensolver (VQE), quantum machine learning, and quantum-enhanced optimisation—to specific drug development stages. The review critically distinguishes near-term NISQ (Noisy Intermediate-Scale Quantum: current devices with 50–1,000 noisy qubits operating without full error correction) capabilities from fault-tolerant quantum computing (FTQC) requirements, quantifies current resource gaps through a worked CYP3A4 case study, and identifies algorithmic limitations (barren plateaus, ansatz expressibility, measurement overhead), hardware scalability, and error correction overhead as the principal barriers to practical deployment.