ArticleScientific reports2024
A hybrid quantum computing pipeline for real world drug discovery.
Article in Scientific reports, 2024. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 19 papers.
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Who cites it
19 citing papers in PubMed.
- Quantum-Centric Alchemical Free Energy Calculations.Journal of chemical theory and computation · 2026Article
- Entropy quantum computing for fixed-backbone protein design.Scientific reports · 2026Article
- The Q-MONSTAR consortium: advancing fault-tolerant quantum computing for precision oncology.Nature medicine · 2026Article
- Quantum Machine Learning for Biomedical Classification Problems: A Feasibility Study on Real Quantum Hardware.Annals of biomedical engineering · 2026Article
- Q-CaDD: accelerating in silico methodologies with quantum computation and machine learning for Epidermal growth factor receptor.Scientific reports · 2026Article
- Nature meets machine: the AI renaissance in natural product drug discovery.Natural products and bioprospecting · 2026Review
- Quantum-classical hybrid computation of electron transfer in a cryptochrome proteinChemical science · 2026Article
- Quantum-machine-assisted drug discovery.npj drug discovery · 2026Review
- Recent advances in computational antimicrobial peptide discovery through big data, modeling, and artificial intelligence and their interplay in ushering the next golden era of drug development.Frontiers in bioinformatics · 2026Review
- Quantum Computing in Drug Discovery Techniques, Challenges, and Emerging Opportunities.Current drug discovery technologies · 2026Review
- Quantum medicine: A quantum-mechanical framework for redox biology, disease and precision medicine.Clinical and translational medicine · 2026Review
- Challenges and Advances in the Simulation of Targeted Covalent Inhibitors Using Quantum Computing.The journal of physical chemistry letters · 2025Review
- Quantum Oncology: The Applications of Quantum Computing in Cancer Research.Journal of medical systems · 2025Review
- Precision Recovery After Spinal Cord Injury: Integrating CRISPR Technologies, AI-Driven Therapeutics, Single-Cell Omics, and System Neuroregeneration.International journal of molecular sciences · 2025Review
- Quantum-inspired computational drug design for phytopharmaceuticals: a herbal holography analysis.Journal of molecular modeling · 2025Review
- Matrine and Its Derivatives: Multi-Pathway Regulation in Cancer Therapy.Cancer management and research · 2025Review
- Coalition of explainable artificial intelligence and quantum computing in precision medicine.Computational and structural biotechnology journal · 2025Review
- Designing microplastic-binding peptides with a variational quantum circuit-based hybrid quantum-classical approach.Science advances · 2024Article
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Authors and funding
13 authors.
Funding
Abstract
Quantum computing, with its superior computational capabilities compared to classical approaches, holds the potential to revolutionize numerous scientific domains, including pharmaceuticals. However, the application of quantum computing for drug discovery has primarily been limited to proof-of-concept studies, which often fail to capture the intricacies of real-world drug development challenges. In this study, we diverge from conventional investigations by developing a hybrid quantum computing pipeline tailored to address genuine drug design problems. Our approach underscores the application of quantum computation in drug discovery and propels it towards more scalable system. We specifically construct our versatile quantum computing pipeline to address two critical tasks in drug discovery: the precise determination of Gibbs free energy profiles for prodrug activation involving covalent bond cleavage, and the accurate simulation of covalent bond interactions. This work serves as a pioneering effort in benchmarking quantum computing against veritable scenarios encountered in drug design, especially the covalent bonding issue present in both of the case studies, thereby transitioning from theoretical models to tangible applications. Our results demonstrate the potential of a quantum computing pipeline for integration into real world drug design workflows.
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Registered trials
Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the OpenQuestion graph.