The Impact of Quantum Computing on Drug Disco...

The Impact of Quantum Computing on Drug Discovery

Author Name : Shreya Yadav, Shruti Kesharwani, Amandeep Randhawa, Vibha Shukla, Pallavi Pal

ABSTRACT Quantum computing (QC) is poised to transform drug discovery by addressing the limitations of classical computational methods. Traditional drug development processes are often lengthy and costly, relying on approximations that may not accurately simulate molecular interactions at the quantum level. QC offers the potential to perform complex calculations that are currently infeasible, enabling more precise modelling of molecular structures and behaviours. This capability is particularly beneficial for tasks such as protein folding, molecular docking, and the optimization of drug candidates, where quantum algorithms like the Variational Quantum Eigen solver (VQE) can significantly enhance accuracy and efficiency. Recent advancements in hybrid quantum computing pipelines demonstrate practical applications in real-world drug design problems, such as determining Gibbs free energy profiles and simulating covalent bond interactions. These innovations not only streamline the drug discovery process but also facilitate a deeper understanding of drug-target interactions through advanced simulations. As QC technology matures, it is expected to enable high-throughput screening of drug-like molecules against complex biological targets, potentially revolutionizing the pharmaceutical industry's approach to research and development. In summary, the integration of quantum computing into drug discovery represents a paradigm shift that could reduce development timelines, lower costs, and improve the success rate of new therapeutics by leveraging its superior computational power to solve intricate problems inherent in molecular chemistry.