Drug Discovery Acceleration Using Quantum Simulations

International Journal of Emerging Research in Science, Engineering, and Management
Vol. 2, Issue 4, pp. 47-56, April 2026.

https://doi.org/10.58482/ijersem.v2i4.7

Drug Discovery Acceleration Using Quantum Simulations

R. G. Kumar

V. Sambasiva Reddy

G. Neha Chowdary

Amuru Vishnu Sai

V. Trisha

Gundluru Sahil

1Professor, Department of CSE, Siddarth Institute of Engineering & Technology, Puttur, India.

2Assistant Professor, Department of CSE, Siddarth Institute of Engineering & Technology, Puttur, India.

3-6UG Scholar, Department of CSE, Siddarth Institute of Engineering & Technology, Puttur, India.

Abstract: This paper presents a software quantum computing techniques with advanced computational models to accelerate the drug discovery process. Quantum simulations are utilized to model molecular structures, interactions, and chemical properties with high precision, enabling accurate prediction of drug behavior and binding affinities. The generated data is processed and analyzed using intelligent algorithms to identify promising drug candidates efficiently. By combining quantum-based computation with data-driven optimization, the framework enhances accuracy, reduces computational complexity, and speeds up the overall discovery pipeline. This approach ensures reliable results, minimizes experimental costs, and improves decision-making in pharmaceutical research. Overall, the proposed system provides a powerful and efficient solution for accelerating drug development, particularly benefiting modern healthcare and biomedical research.

Keywords: Drug Discovery, Quantum Simulation, Computational Model, Health Care, Data-driven Optimization.

References: 

  1. S. Ray, P. Bhattacharya, E. A. Mattar, and A. Mukhopadhyay, “Coalition of explainable artificial intelligence and quantum computing in precision medicine,” Computational and Structural Biotechnology Journal, vol. 27, pp. 5234–5251, Jan. 2025, doi: 10.1016/j.csbj.2025.11.031.
  2. R. Wang and C. Zhuang, “Graph neural networks driven acceleration in drug discovery,” Acta Pharmaceutica Sinica B, vol. 15, no. 12, pp. 6163–6177, Oct. 2025, doi: 10.1016/j.apsb.2025.10.011.
  3. U. Das, “Generative AI for drug discovery and protein design: the next frontier in AI-driven molecular science,” Medicine in Drug Discovery, vol. 27, p. 100213, Jul. 2025, doi: 10.1016/j.medidd.2025.100213.
  4. Natraj NA and P. R. Chelliah, “Quantum computing research: An in-depth exploration,” in Advances in computers, 2025, pp. 259–292. doi: 10.1016/bs.adcom.2025.02.005.
  5. Y. Zou et al., “El Agente: An autonomous agent for quantum chemistry,” Matter, vol. 8, no. 7, p. 102263, Jul. 2025, doi: 10.1016/j.matt.2025.102263.
  6. S. Kocabay, E. Acar, S. Memiş, I. İ. Taşkın, M. R. Sever, and R. Şener, “Prediction of newly synthesized heparin mimic’s effects as heparanase inhibitor in cancer treatments via variational quantum neural networks,” Computational Biology and Chemistry, vol. 118, p. 108476, Apr. 2025, doi: 10.1016/j.compbiolchem.2025.108476.
  7. K. Sharma, “From theory to therapy: real-world application of quantum computing in healthcare,” in Elsevier eBooks, 2025, pp. 215–227. doi: 10.1016/b978-0-443-29297-2.00004-6.
  8. O. Sercinoglu, X. C. Wezen, and A. Fatima, “Molecular Dynamics simulations in drug discovery,” in Elsevier eBooks, 2024, pp. 645–656. doi: 10.1016/b978-0-323-95502-7.00273-6.
  9. A. Tropsha, H.-J. Martin, and A. Cherkasov, “The Six Ds of Exponentials and drug discovery: A path toward reversing Eroom’s law,” Drug Discovery Today, vol. 30, no. 4, p. 104341, Mar. 2025, doi: 10.1016/j.drudis.2025.104341.
  10. L. Bou-Salah, A. Linani, A. B. R. Khalipha, K. Benarous, A. Kaouka, and M. S. A. Hasan, “From quantum chemistry to dynamics: Computational insights into Petrosin as a promising antidiabetic α-amylase inhibitor,” Letters in Drug Design & Discovery, vol. 22, no. 12, p. 100293, Dec. 2025, doi: 10.1016/j.lddd.2026.100293.
  11. V. Verma and D. Kumar, “Artificial intelligence and machine learning in drug discovery: From lead discovery to clinical validation (2020–2025),” Letters in Drug Design & Discovery, vol. 22, no. 12, p. 100341, Dec. 2025, doi: 10.1016/j.lddd.2026.100341.
  12. Q. Zhang, X. Gong, H. Liu, and X. Yao, “Application of computational methods in the drug discovery and development of Alzheimer’s disease,” Acta Pharmaceutica Sinica B, Jul. 2025, doi: 10.1016/j.apsb.2025.07.038.
  13. I. J. Das, K. Bhatta, I. Sarangi, and H. B. Samal, “Innovative computational approaches in drug discovery and design,” Advances in Pharmacology, vol. 103, pp. 1–22, Jan. 2025, doi: 10.1016/bs.apha.2025.01.006.