Quantum Computing in Molecular Design and Drug Discovery: A Systematic Literature Review

This study examines how quantum computing (QC) is being applied to molecular design and drug discovery. This study aims to investigates how QC surpasses classical limitations, focusing on empirical performance in precision, accuracy, and optimisation tasks. Study design use PRISMA 2009 guidelines, 15 empirical studies (2020-2025) were included. Data were extracted on the drug-discovery stage, the algorithm used, evaluation metrics, benefits, and limitations. The findings show QC outperforms classical methods particularly through hybrid quantum–classical models. Thirteen studies reported superior gains, including AUC–ROC values of 0.80–0.95, +30% improvement in drug-likeness (QED), +6% increase in prediction accuracy, and up to 99% accuracy in drug–target interaction tasks. However, noisy intermediate-scale quantum (NISQ) hardware limitations and poor scalability limit real-world deployment, due to noise, and limited qubit counts. Consequently, current performance results are largely simulation-based rather than hardware-validated. In contrast to prior algorithm-centric reviews, this study provides a consolidated empirical synthesis and proposes a hybrid quantum–classical pipeline that maps high-performing algorithms across the drug discovery workflow under NISQ-era constraints. These findings inform pharmaceutical research and development by identifying realistic adoption pathways and the boundaries of current technological readiness.