Perspective on the Current State-of-the-Art of Quantum Computing for Drug Discovery Applications

Blunt, Nick S., Camps, Joan, Crawford, Ophelia, Izsák, Róbert, Leontica, Sebastian, Mirani, Arjun, Moylett, Alexandra E., Scivier, Sam A. +4 more·2022·Journal of Chemical Theory and Computation
DOI 10.1021/acs.jctc.2c00574

Cited by (192)

Items 101–192 of 192

  1. Quantum Computing in Drug Discovery Techniques, Challenges, and Emerging Opportunities
    Gomase VS, Arjun P. Ghatule, Rupali Sharma, Suchita Prabhakar Dhamane · 2025 · Current Drug Discovery Technologies
  2. Hybrid quantum neural networks for efficient protein-ligand binding affinity prediction
    Seon-Geun Jeong, Kyeong-Hwan Moon, Won–Joo Hwang · 2025 · EPJ Quantum Technology
  3. Superconducting-qubit readout using next-generation reservoir computing
    Robert Kent, Benjamin Lienhard, Gregory P. Lafyatis, Daniel J. Gauthier · 2026 · Physical Review Applied
  4. Reusability report: Optimizing T count in general quantum circuits with AlphaTensor-Quantum
    Remmy A. M. Zen, Maximilian Nägele, Florian Marquardt · 2025 · Nature Machine Intelligence
  5. Treespilation: architecture- and state-optimised fermion-to-qubit mappings
    Aaron Miller, Adam Glos, Zoltán Zimborás · 2026 · npj Quantum Information
  6. A comprehensive review on quantum steganography techniques for data hiding
    Ahana Patra, Ram Chandra Barik, Suvamoy Changder · 2026 · Computer Science Review
  7. Accelerating Scientific Applications with the Quantum Edge: A Drug Design Use Case
    Vincenzo De Maio, Ivona Brandić · 2023 · Lecture notes in computer science
  8. Compiling a Simple Chemistry Application to Quantum Error Correction Primitives
    Nick S. Blunt, György Pál Gehér, Alexandra E. Moylett · 2023 · IEEE International Conference on Quantum Computing and Engineering (QCE)
  9. Large-scale quantum emulating simulations of biomolecules: A pilot exploration of parallel quantum computing
    Honghui Shang, Fei Wang, Yi Fan, Huan Ma, Qi Liu, Chu Guo, Pengyu Zhou, Qi Chen, Qian Xiao, Tianyu Zheng et al. · 2024 · 中国科学通报：英文版
  10. Quantum and classical computational synergy for emerging contaminants management: Advanced insights into cytochrome P450 metabolic mechanisms
    Xianzhi Huang, Lili Niu, Jie Chen, Lichao Li, Kashif Hayat, Weiping Liu · 2024 · Critical Reviews in Environmental Science and Technology
  11. Machine Learning Methods as Robust Quantum Noise Estimators
    Jon Gardeazabal-Gutierrez, Erik B. Terres-Escudero, Pablo G. Bringas · 2024 · Lecture notes in computer science
  12. Accelerated VQE: Parameter Recycling for Similar Recurring Problem Instances
    Tobias Rohe, Maximilian Balthasar Mansky, Michael Kölle, Jonas Stein, Leo Sünkel, Claudia Linnhoff–Popien · 2025 · Communications in computer and information science
  13. Quantum Machine Learning in Precision Medicine and Drug Discovery - A Game Changer for Tailored Treatments?
    Markus Bertl, Alan Mott, Salvatore Sinno, Bhavika Bhalgamiya · 2025 · Lecture notes in computer science
  14. Nonadiabatic molecular dynamics on quantum computers: challenges and opportunities
    Eduarda Sangiogo Gil, Leticia González · 2025 · Pure and Applied Chemistry
  15. Modal Analysis on Quantum Computers via Qubitization
    Yasunori Lee, Keita Kanno · 2025 · IEEE International Conference on Quantum Computing and Engineering (QCE)
  16. Towards a Formal Testing Theory for Quantum Processes
    Mohammad Reza Mousavi, Kirstin Peters, Anna Schmitt · 2024 · Lecture notes in computer science
  17. Variational Quantum Eigensolver: A Comparative Analysis of Classical and Quantum Optimization Methods
    Duc-Truyen Le, Vu-Linh Nguyen, Ha C. Nguyen, Hung Q. Nguyen, Van-Duy Nguyen · 2025 · Research Square
  18. A Brief Review on Quantum Drug Design
    Avishek Ray, Poulami Das, Siddhartha Bhattacharyya, Jan Platoš, Leo Mršić, Aboul Ella Hassanien · 2024 · Smart innovation, systems and technologies
  19. Quantum Computing
    Abhishek Abhishek, Pankaj Bhatt, Mirza Naziah Baig, R. Sridevi, Bramah Hazela · 2024 · Advances in medical technologies and clinical practice book series
  20. Classical and Quantum Computing modalities - A Review
    Rajni · 2025 · Journal of Condensed Matter
  21. Eco-friendly polyethylene glycol (PEG-400): PEG mediated synthesis, in-vitro, molecular dynamics, DFT, docking, ADMET and MM-GBSA studies of novel sulfonamides as potential antioxidant agents
    C. R. Santhosh, Sampath Chinnam, Hrushikesh S. Chaudhari, Kondapalli Venkata Gowri Chandra Sekhar, Gbolahan Oladipupo Oduselu, Vishal Ahuja, Kumarappan Chidambaram, Nagaraju Kerru, G. M. Madhu · 2025 · Journal of Molecular Structure
  22. Batched Line Search Strategy for Navigating through Barren Plateaus in Quantum Circuit Training
    Jakab Nádori, Gregory Morse, Barna Fülöp Villám, Zita Majnay-Takács, Zoltán Zimborás, Péter Rakyta · 2025 · Quantum
  23. Blockwise optimization for projective variational quantum dynamics (BLOP-VQD): Algorithm and implementation for lattice systems
    Harshdeep Singh, Sonjoy Majumder, Sabyashachi Mishra · 2025 · The Journal of Chemical Physics
  24. Efficient measurement of neutral-atom qubits with matched filters
    Robert M. Kent, Linipun Phuttitarn, Chaithanya Naik Mude, Swamit Tannu, Mark E. Saffman, Gregory P. Lafyatis, Daniel J. Gauthier · 2026 · Physical Review Applied
  25. qblaze: An Efficient and Scalable Sparse Quantum Simulator
    Hristo Venev, Thien Udomsrirungruang, Dimitar Dimitrov, Timon Gehr, Martin Vechev · 2025 · Proceedings of the ACM on Programming Languages
  26. Approximate quadratization of high-order Hamiltonians for combinatorial quantum optimization
    Sabina Drăgoi, Alberto Baiardi, Daniel J. Egger · 2026 · Physical Review Research
  27. Matrix Is All You Need: Rearchitecting Quantum Chemistry to Scale on AI Accelerators
    Haozhi Han, Kun Li, Fusong Ju, Qi Li, Hong An, Yifeng Chen, Yunquan Zhang, Ting Cao, Mao Yang · 2025 · International Conference for High Performance Computing, Networking, Storage and Analysis (SC)
  28. Quantum Machine Learning for Drug Discovery: Taxonomy, Research Challenges, and the Road Ahead
    Yen H. P. Duong, Syed Muhammad Abuzar Rizvi, B. D. E. McNiven, Tuan Thanh Nguyen, Hyundong Shin, Octavia A. Dobre, Trung Q. Duong · 2025 · ACM Computing Surveys
  29. Quantum Computing in Healthcare: A New Frontier
    Kinjal Gandhi, Dweepna Garg, Milind Shah, Parth Goel, Shilpa Gite · 2026 · Smart sensors, measurement and instrumentation
  30. Intervention of Green Chemistry in the Development of Pharmaceutical Research
    Niraj Gupta · 2025 · Tropical Journal of Pharmaceutical and Life Sciences
  31. Revisiting the grand challenges: the road travelled and ahead at the frontiers of computer-aided drug design
    José L. Medina‐Franco · 2026 · Frontiers in Drug Discovery
  32. Advancing Healthcare Using Quantum Computing and Federated Learning: Challenges and Future Perspectives
    Shilpa Ankalaki, Geetabai S Hukkeri, Shaleen Bhatnagar · 2026 · Archives of Computational Methods in Engineering
  33. Quantum-enhanced Representation Learning and Matching Learning for Recommendation
    Anchen Li, Elena Casiraghi · 2026 · International World Wide Web Conference (WWW)
  34. Quantum Computing and Quantum Technologies in Drug Discovery and Therapeutics: Evidence, Benchmarking, and Translational Integration
    Sarfaraz Niazi · 2026 · Drug Design Development and Therapy
  35. Utility-Scale Quantum Computational Chemistry
    Davide Castaldo, Markus Reiher · 2026 · The Journal of Physical Chemistry Letters
  36. Network Bandwidth Utilization Optimization with Quantum-Inspired Approach
    Tsung-Hsuan Tsai, YiChing Chen, Chin-Fu Nien · 2023 · SPIN
  37. Variational quantum eigenvalue solver algorithm utilizing bridge-inspired quantum circuits and a gradient filter module
    Guojian Wu, Dejian Huang, Feng Shuang, F. Gao · 2024 · Computer Physics Communications
  38. A Systematic Literature Review of Classical and Quantum Machine Learning Approaches for Mutual Fund Portfolio Optimization
    Lydia Fernandes, Mugdha Kulkarni, Mandaar Bhaskar Pande · 2023 · IEEE Pune Section International Conference (PuneCon)
  39. Perspective on the Role of Quantum Mechanical Calculations on Cellular Molecular Interactions
    Mouhmad Elayyan, Binglin Sui, Mark R. Hoffmann · 2024 · Frontiers in computational chemistry
  40. Quantum Computing: Transforming Cybersecurity in the Quantum Era
    Nisheeth Saxena, Akriti Nigam · 2025 · Springer eBooks
  41. Retracted: Integrating Quantum Mechanics and Machine Learning for Enhanced Molecular Simulation and Drug Discovery
    Kuppani Sathish, Rinku Jacob, M. Anbarasu, Dedeepya Sai Gondi, Eric M. Howard, Divya Haridas · 2025 · International Conference on Multidisciplinary Research and Innovations in Engineering (MRIE) · Retracted
  42. Bonsai Algorithm: Grow Your Own Fermion-to-Qubit Mappings
    Aaron Miller, Zoltán Zimborás, Stefan Knecht, Sabrina Maniscalco, Guillermo García-Pérez · 2022 · arXiv (Cornell University)
  43. Leveraging Quantum Annealing for Ligand Modelling in Drug Discovery
    Harshith Shetty, Aayush Joshi, Akshat Mehta, Rutuja Kumbhar, Shahzia Sayyad · 2023 · Research Square
  44. Computational Pharmaceutics: A Comprehensive Review of Past Achievements, Present Applications, and Future Challenges
    Yogesh Subhash Chaudhari, Manisha Yogesh Chaudhari, Abhijeet Vishnu Puri, Mahesh Nemade · 2024 · Preprints.org
  45. Beyond Collectibles: A Comprehensive Review of Non-Fungible Token Applications
    Amir Semnani, Guowu Yang · 2024 · SSRN Electronic Journal
  46. Quantum analysis of protein–ligand binding by integrating structural resolution, sequence homology, and ligand properties
    Don Roosan, Samira Samrose, Rubayat Islam Khan, Saif Shahriar Rahman Nirzhor, Brian A. Provencher · 2025 · bioRxiv (Cold Spring Harbor Laboratory)
  47. Visioning synthetic futures for yeast research within the context of current global techno-political trends
    Isak S. Pretorius, Thomas A. Dixon, Roy S. K. Walker · 2023
  48. At The Intersection of Medical Robotic Surgery and Drug Discovery with Quantum Computing
    2023 · Journal of Electrical Electronics Engineering
  49. Modelling Heterogeneous Catalysis using Quantum Computers: An academic and industry perspective
    Seenivasan Hariharan, Sachin Kinge, Lucas Visscher · 2024 · ChemRxiv
  50. Computational Pharmaceutics: A Comprehensive Review of Past Achievements, Present Applications, and Future Challenges
    Yogesh Subhash Chaudhari, Manisha Yogesh Chaudhari, Abhijeet Vishnu Puri, Mahesh Nemade · 2024 · Preprints.org
  51. The impact of quantum computing on the development of algorithms and software
    Natalia Lemesheva, Halyna Antonenko, Petar Halachev, Olha Suprun, Yevhenii Tytarchuk · 2024 · Data & Metadata
  52. Innovative Applications of Quantum Signal Processing in Network Security and Image Processing
    Jinfeng He, Zhengyang Qi, Lin Zhang, Zelin Wang · 2024 · SPIN
  53. Phases Unlocked: The Crucial Role of Qubit Phases in Quantum Computing
    Yousef M. Jaradat, Mohammad Z. Masoud, Ahmad MANSRAH, Ismael Jannoud, Mohammad Ahmad Alia · 2024 · The Eurasia Proceedings of Science Technology Engineering and Mathematics
  54. Exploring Public Discourse on Quantum Technology: Overlooking Societal Implications?
    Gina Pöhlmann, Charles Ma, Viktor Suter, Miriam Meckel, Léa Steinacker · 2024 · IEEE International Conference on Quantum Computing and Engineering (QCE)
  55. Investigation of channel material purity in fully depleted silicon-on-insulator transistors designed for qubit applications
    Philippe Ferrandis, Thomas Bédécarrats, M. Cassé · 2025 · Applied Physics Letters
  56. CHEMICAL INSIGHTS: QUANTUM TECHNOLOGY REDEFINES COMPUTATIONAL DRUG DEVELOPMENT
    Mihir Arora, Roshan Tathed, Preeti D. Kulkarni, Minal Rushikesh Ghante, Vasundhara N. Sawant · 2025 · INDIAN DRUGS
  57. Entanglement determination with a deep multiscale entanglement renormalization ansatz
    Kushagra Garg, Zeeshan Ahmed, Andreas M. D. Thomasen · 2025 · Physical Review A
  58. Quantum Computing for Business Applications
    Sahana Prabhu Shankar, Deepak Varadam, Saba Nida, U. Trisha, S. Chandana -, S. Chinmayi Shree, R. Ankitha, Aryan Bharadwaj · 2025 · Advances in computational intelligence and robotics book series
  59. Freshness flavour perception via quantum-inspired and quantum ligand-based virtual screening
    Antón Rodríguez-Otero, Mariamo Mussa Juane, María Paredes-Ramos, Jochem Nelen, Alejandro Borrallo Rentero, Horacio Pérez‐Sánchez, Andrés Gómez Tato, José Manuel López Vilariño · 2026 · Scientific Reports
  60. 554 Industrial Applications of Quantum AI in Decision-Making
    Sheik Abdullah Abbas, Parkavi Ravi, S Sujitha · 2025 · De Gruyter eBooks
  61. Accelerating Quantum Optimization with Graph Learning for Optimal PMU Placement
    Yuqi Jiang, Xiangyue Wang, Zhiding Liang, Yan Li, Thomas Morstyn, Liang Du · 2025 · IEEE Transportation Electrification Conference and Expo
  62. Application of Sliding Mode Control & Observer to Stabilized Two-Level Quantum Systems
    Kaydian Quintero, Bereket Berhane, Sergey V. Drakunov · 2025 · IEEE Conference on Control Technology and Applications (CCTA)
  63. Quantum-Based SMT Solving for String Theory
    Beatrice Casey, Joanna C. S. Santos, Andrew Hennessee · 2025 · ACM International Symposium on High-Performance Parallel and Distributed Computing (HPDC)
  64. Energy Spectra of Compressed Quantum States
    Daochen Wang · 2026 · Physical Review Letters
  65. A Scalable Real-Time Decoder for Quantum Error Correction Based on Hyperdimensional Computing
    Rob A. Damsteegt, Masoud Babaie, Sebastian Feld, Fabio Sebastiano · 2025 · IEEE International Conference on Quantum Computing and Engineering (QCE)
  66. A Governance Stack Framework for Quantum Technology Applications in Life Sciences: Examining Ontological and Integration Challenges
    Elija Perrier, Mateo Aboy · 2026 · Perspectives in law, business and innovation
  67. Quantum Applications in the Business Landscape: Potentials of the Upcoming Era of Digital Transformation
    Tamara Šmaguc, Robert Kudelić · 2026 · Lecture notes in networks and systems
  68. Revolutionizing Drug Discovery: The Transformative Role of Quantum Computing in Pharmaceutical Research
    P. Kalpana, C. Veena, K. Deeba, H. Prabhavathi, Agnik Haldar, K.R. Dasegowda · 2026 · Studies in big data
  69. Prediction of Molecular Structures and Properties by Using Quantum Technology
    Ravuri Krishna · 2025 · American Journal of Physical Chemistry
  70. Quantum Computing Simulations Elucidate Active Spaces and Energetics of Amide Bond Detailing the Cis ‐ TS ‐ Trans Isomerization
    Ádám Andor Kelemen, András Perczel, Imre Jákli · 2026 · International Journal of Quantum Chemistry
  71. Quantum Simulations of Battery Electrolytes Using Variational Quantum Eigensolver, Equation‐of‐Motion, and Sample‐Based Diagonalization Methods: Active‐Space Design, Dissociation, and Excited States of LiPF6, NaPF6, and FSI Salts
    Sk Mujaffar Hossain, Seung-Cheol Lee, Satadeep Bhattacharjee · 2026 · Advanced Quantum Technologies
  72. From Artificial Intelligence to Quantum Computing: Promise and Prudence in the Field of Cardiovascular Medicine
    Mohammed Ayyad, Eugene J. Kim, Joseph Allencherril · 2026 · Journal of the American Heart Association
  73. Quantitative Computational Validation of Nanoscale Interactions between Drug Molecules and Diabetic Wound-Related Proteins for Drug Discovery
    Ziyang Zhang, Yanxia Qin, Ram Pravin Kumar Muthuramalingam, Yixi Ding, Wei Heng Chng, Jiayi Liu, Jiaying Wu, Chen‐Hua Yeow, Min-Yen Kan, Giorgia Pastorin · 2026 · ACS Nano Medicine
  74. Not All Qubits are Utilized Equally
    Jeremie Pope, Swaroop Ghosh · 2025 · IEEE International Conference on Trust, Privacy and Security in Intelligent Systems and Applications (TPS-ISA)
  75. AI-driven innovations in neuroscience: Rewiring precision drug design for neurological disorders
    Ahmed Mohsin Ali, Haider Thaer Abdulhameed Almuqdadi, Ali abdalla Hindi, Mustafa Khudhair Murshidy, Sahar Qazi, Ahmed Abd Temur, Nawar. F. Razooqi, Ghassan Haleem Mohsin Al Murshedi, Mohammed Saleem Waheed · 2026 · Elsevier eBooks
  76. Quantum Computing and AI in Medicine
    Rafael Vargas-Bernal, Emmanuel Vargas-Cisneros · 2026 · Advances in computational intelligence and robotics book series
  77. Quantum-Resistant Cryptographic Protocols for Digital Currencies
    Jyotsna Suryavanshi, Malvika Tiwari, Ambuj Kumar Agarwal, Richa Srivastava, Asila Kholmatova, Sadullayev Almat · 2026 · International Conference on Emerging Smart Computing and Informatics (ESCI)
  78. Q-SOCO-Field: A Quantum-Enhanced Observation Capability Representation Framework for Earth Observation Sensor Planning
    Jie Li, Xuan Ding, Ke Wang, Jialin Li, Bo Jia, Maocai Wang, Chuli Hu · 2026 · IEEE Journal of Selected Topics in Applied Earth Observations and Remote Sensing
  79. Noise resilience in symmetric exchange interactions on NISQ processors
    M. AbuGhanem · 2026 · The European Physical Journal Plus
  80. Stimuli-responsive quantum-engineered polymeric networks: From molecular design and scalable manufacturing to high performance cargo loading systems
    Trilochan Satapathy, Om Chandrakar, Abhisek Satapathy, Poonam Sahu, Kamlesh Sahu, Gopendra Patel, Abinash Satapathy · 2026 · iPharma
  81. Electrical energy cost of arbitrary state preparation with programmable integrated photonic circuits
    Maria Carolina Volpato, Gabriel da Silva Sampaio, Pierre-Louis de Assis · 2026
  82. Hybrid HPC and Quantum Computing Framework for Multiscale Modeling of Chemical Systems
    Joseph C. R. Thacker, Mateusz Meller, Alberto Popescu, Andrew Patterson, Róbert Izsák, Vendel Szeremi, Thomas W. Keal · 2026 · Journal of Chemical Theory and Computation
  83. Quantum–Classical Drug Discovery after the Advantage Claim: Matching Computational Methods to Problems They Can Credibly Solve
    David Thompson, Sarah Mitchell, Rachel Adams, James Brown · 2025 · Pharmacophore
  84. A Gradient-Corrected Polarizable Continuum Model for Improved Reaction Fields at the SCF Level
    Yuki Kanamaru, Norio Yoshida, Toru Matsui · 2026 · Journal of Chemical Theory and Computation
  85. After the Quantum Advantage Claim: Which Drug-Discovery Problems Are Actually Ready for Quantum Computation?
    Lucas Meyer, Anna Schmid, Stefan Braun, Laura Keller · 2026 · Pharmacophore
  86. Quantum technologies in clinical medicine: a systematic cross-domain synthesis and translational readiness taxonomy
    Raghavendra M Devadas, Sowmya T · 2026 · Journal of King Saud University - Computer and Information Sciences
  87. Quantum Annealing Applications for Power Grid Modernization
    Tyler Christeson · 2025
  88. Quantum-Assisted Drug Discovery for Lung Cancer
    Kaushalya Thopate, Nandini Naik, Ayushi Patil, Aaradhya Pawar, Tanvi Pokale · 2026 · International Conference on Trends in Quantum Computing and Emerging Business Technologies (TQCEBT)
  89. Quantum-coordinated immunity: A hypothesis for non-classical regulation of immune recognition and systemic immune responses
    Manlio Fazio, Fabio Stagno, Adele Bottaro, Sebastiano Gangemi, Alessandro Allegra · 2026 · Medical Hypotheses
  90. Quantum Computing, Quantum Machine Learning, and Quantum Mechanical Principles in Medical Physics: A PRISMA 2020-Compliant Systematic Review
    Gökhan ZORLU, Cemil Çolak · 2026 · ODÜ Tıp Dergisi
  91. Exact decomposition and approximate power-law scaling of truncation errors in multiconfigurational wave functions
    Jinde Liu, Jiguang Du, Liang L. Zhao, Jinzhe Zhang, Renjie Liu, Gang Jiang · 2026 · The Journal of Chemical Physics
  92. Role of machine learning in drug discovery and therapeutic protein design
    Shahana Ibrahim · 2026 · Elsevier eBooks