Quantum Computing: A New Frontier in Drug Discovery

Nilesh Ingale Nilesh Ingale

Rati Kailash Prasad Tripathi

At the forefront of innovation in drug discovery lies quantum machine learning (QML), poised to revolutionize the field with its unparalleled potential. Through the amalgamation of quantum computing and machine learning principles, QML presents novel solutions to complex computational challenges inherent in pharmaceutical research. The chapter explores the multifaceted applications of QML in drug discovery, including predictive modeling of pharmacokinetic and pharmacodynamic properties, personalized medicine, and precision drug design. Despite facing challenges, such as data quality and algorithm optimization, the future of QML in drug discovery is promising. As researchers continue to explore and refine QML techniques, they pave the way for enhanced therapeutic efficacy, optimized combination therapies, and tailored treatment strategies, ultimately advancing the field of drug discovery into new frontiers.

sandeep kulkarni, Dr. Pushpalata S. Patil, Ravindra D Patil

Adegoke Ayuba, Lawrence Kelvin, Terry Tera

This article presents a compelling exploration into the transformative potential of Quantum Machine Learning (QML) in the realm of drug discovery. The main findings of this study underscore the profound impact of QML, as it offers a revolutionary approach to drug development. By synergizing quantum computing and machine learning, QML enables precision and efficiency at every stage of drug discovery. Its applications encompass target identification, molecular docking, pharmacokinetics prediction, toxicity assessment, and accelerated drug screening. The significance of these findings lies in the promise of expedited, cost-effective, and targeted drug development. The marriage of quantum computing and machine learning opens new frontiers for precision medicine and holds the potential to reshape the pharmaceutical landscape. This article delves into the foundational principles, real-world case studies, and ethical considerations surrounding the implementation of QML in drug discovery, illuminating its potential to revolutionize the field and improve patient outcomes.

Narjes Ansari, César Feniou, Nicolaï Gouraud +13 more

Integrating quantum mechanics into drug discovery marks a decisive shift from empirical trial-and-error toward quantitative precision. However, the prohibitive cost of ab initio molecular dynamics has historically forced a compromise between chemical accuracy and computational scalability. This paper identifies the convergence of High-Performance Computing (HPC), Machine Learning (ML), and Quantum Computing (QC) as the definitive solution to this bottleneck. While ML foundation models, such as FeNNix-Bio1, enable quantum-accurate simulations, they remain tethered to the inherent limits of classical data generation. We detail how High-Performance Quantum Computing (HPQC), utilizing hybrid QPU-GPU architectures, will serve as the ultimate accelerator for quantum chemistry data. By leveraging Hilbert space mapping, these systems can achieve true chemical accuracy while bypassing the heuristics of classical approximations. We show how this tripartite convergence optimizes the drug discovery pipeline, spanning from initial system preparation to ML-driven, high-fidelity simulations. Finally, we position quantum-enhanced sampling as the beyond GPU frontier for modeling reactive cellular systems and pioneering next-generation materials.

Bhushan K. Bonde, Pratik Patil, Bhaskar Choubey