AI-POWERED DRUG REPURPOSING: A NOVEL APPROACH TO ACCELERATE DRUG DEVELOPMENT

Authors

Keywords:

Algorithm Interpretability, Artificial Intelligence, Computational Methods, Multi-Omics, Virtual Screening

Abstract

The conventional drug development pipeline is expensive, time-consuming, and prone to failure. Artificial intelligence (AI) aids in drug repurposing by allowing for the prompt discovery of previously unknown therapeutic uses for approved drugs. This manuscript examines AI approaches used in drug repurposing, including machine learning, deep learning, and multi-omics data integration. We demonstrate how these methods enable tailored treatment, speed up virtual screening, and reveal hidden drug-target correlations. AI overcomes the drawbacks of conventional methods by evaluating extensive biological and clinical datasets; this is demonstrated by its crucial role in the quick identification of COVID-19 therapies. Finally, integrating AI results into clinical practice presents a unique set of challenges. It needs interdisciplinary cooperation and a deep comprehension of regulatory frameworks to close the gap between cutting-edge computational methods and practical healthcare applications. To successfully include AI into drug development processes, it is crucial to make sure that findings derived from AI are both scientifically solid and applicable in clinical settings. In conclusion, although AI has revolutionary potential to improve drug development and develop patient-specific treatments, its successful application in healthcare depends on resolving issues like data quality, algorithm interpretability, and the complexities of clinical translation.

References

Aliper, A., Plis, S., Artemov, A., Ulloa, A., Mamoshina, P., & Zhavoronkov, A. (2016). Deep learning applications for predicting pharmacological properties of drugs and drug repurposing using transcriptomic data. Molecular Pharmaceutics, 13(7), 2524–2530. https://doi.org/10.1021/acs.molpharmaceut.6b00248

Alkan, F., & Erten, C. (2017). RedNemo: Topology-based PPI network reconstruction via repeated diffusion

with neighborhood modifications. Bioinformatics, 33(4), 537–544. https://doi.org/10.1093/bioinformatics/btw655

Alzubaidi, L., Zhang, J., Humaidi, A. J., Al-Dujaili, A., Duan, Y., Al-Shamma, O., Santamaría, J., Fadhel, M. A., Al-Amidie, M., & Farhan, L. (2021). Review of deep learning: Concepts, CNN architectures, challenges, applications, future directions. Journal of Big Data, 8(1), Article 53. https://doi.org/10.1186/s40537–021–00444–8

Ashburn, T. T., & Thor, K. B. (2004). Drug repositioning: identifying and developing new uses for existing

drugs. Nature Reviews Drug Discovery, 3(7), 673–683. https://doi.org/10.1038/nrd1468

Baker, R. E., Mahmud, A. S., Miller, I. F., Rajeev, M., Rasambainarivo, F., Rice, B. L., Takahashi, S., Tatem, A. J., Wagner, C. E., Wang, L.-F., Wesolowski, A., & Metcalf, C. J. E. (2022). Infectious disease in an era of global change. Nature Reviews Microbiology, 20(4), 193–205. https://doi.org/10.1038/s41579–021–00639-z

Bakkar, N., Kovalik, T., Lorenzini, I., Spangler, S., Lacoste, A., Sponaugle, K., Ferrante, P., Argentinis, E., Sattler, R., & Bowser, R. (2018). Artificial intelligence in neurodegenerative disease research: Use of IBM Watson to identify additional RNA-binding proteins altered in amyotrophic lateral sclerosis. Acta Neuropathologica, 135(2), 227–247. https://doi.org/10.1007/s00401–017–1785–8

Benjamens, S., Dhunnoo, P., & Meskó, B. (2020). The state of artificial intelligence-based FDA-approved medical devices and algorithms: An online database. npj Digital Medicine, 3, 118. https://doi.org/10.1038/s41746–020–00324–0

Boolell, M., Gepi-Attee, S., Gingell, J. C., & Allen, M. J. (1996). Sildenafil, a novel effective oral therapy for male erectile dysfunction. British Journal of Urology, 78(2), 257–261. https://doi.org/10.1046/j.1464–410X.1996.10220.x

Chen, X., Xie, H., Zou, D., & Hwang, G. J. (2020). Application and theory gaps during the rise of artificial intelligence in education. Computers and Education: Artificial Intelligence, 1, 100002. https://doi.org/10.1016/j.caeai.2020.100002

Chen, Y., Argentinis, J. E., & Weber, G. (2016). IBM Watson: How cognitive computing can be applied to big data challenges in life sciences research. Clinical Therapeutics, 38(4), 688–701. https://doi.org/10.1016/j.clinthera.2015.12.001

Chong, C. R., & Sullivan, D. J. (2007). New uses for old drugs. Nature, 448(7154), 645–646. https://doi.org/10.1038/448645a

Crevier, D. (1993). AI: The Tumultuous History Of The Search For Artificial Intelligence. Basic Books.

Gan, J. H., Liu, J. X., Liu, Y., Chen, S.-W., Dai, W.-T., Xiao, Z.-X., & Cao, Y. (2023). DrugRep: An automatic

virtual screening server for drug repurposing. Acta Pharmacologica Sinica, 44(4), 884–892. https://doi.org/10.1038/s41401–022–00996–2

Geldsetzer, P. (2020). Knowledge and perceptions of COVID-19 among the general public in the United States and the United Kingdom: A cross-sectional online survey. Annals of Internal Medicine, 173(2), 157–160. https://doi.org/10.7326/M20–0912

Hameed, P. N., Verspoor, K., Kusljic, S., & Halgamuge, S. (2018). A two-tiered unsupervised clustering approach for drug repositioning through heterogeneous data integration. BMC Bioinformatics, 19, Article 129. https://doi.org/10.1186/s12859–018–2123–4

Hao, Z. (2019). Deep learning review and discussion of its future development. MATEC Web of Conferences, 277, 02035. https://doi.org/10.1051/matecconf/201927702035

Hasin, Y., Seldin, M., & Lusis, A. (2017). Multi-omics approaches to disease. Genome Medicine, 9, Article 25. https://doi.org/10.1186/s13059–017–1215–1

Hawkins, P. C. D., Skillman, A. G., & Nicholls, A. (2007). Comparison of shape-matching and docking as virtual screening tools. Journal of Medicinal Chemistry, 50(1), 74–82. https://doi.org/10.1021/jm0603365

Hays, J. T., Hurt, R. D., Rigotti, N. A., Niaura, R., Gonzales, D., Durcan, M. J., Sachs, D. P., Wolter, T. D., Buist, A. S., Johnston, J. A., & White, J. D. (2001). Sustained-release bupropion for pharmacologic relapse prevention

after smoking cessation: A randomized, controlled trial. Annals of Internal Medicine, 135(6), 423-33. https://doi.org/10.7326/0003-4819-135-6-200109180-00011

Herráiz-Gil, S., Nygren-Jiménez, E., Acosta-Alonso, D. N., León, C., & Guerrero-Aspizua, S. (2025). Artificial intelligence-based methods for drug repurposing and development in cancer. Applied Sciences, 15(5), 2798. https://doi.org/10.3390/app15052798

Hu, B., Guo, H., Zhou, P., & Shi, Z. L. (2021). Characteristics of SARS-CoV-2 and COVID-19. Nature Reviews Microbiology, 19(3), 141–154. https://doi.org/10.1038/s41579–020–00459–7

Huang, C., Clayton, E. A., Matyunina, L. V., McDonald, L. D., Benigno, B. B., Vannberg, F. & McDonald,

J. F. (2018). Machine learning predicts individual cancer patient responses to therapeutic drugs with high accuracy. Scientific Reports, 8, 16444. https://doi.org/10.1038/s41598–018–34753–5

Ioakeim-Skoufa, I., Tobajas-Ramos, N., Menditto, E., Aza-Pascual-Salcedo, M., Gimeno-Miguel, A., Orlando, V., González-Rubio, F., Fanlo-Villacampa, A., Lasala-Aza, C., Ostasz, E., & Vicente-Romero, J. (2023). Drug repurposing in oncology: A systematic review of randomized controlled clinical trials. Cancers, 15(11), 2972. https://doi.org/10.3390/cancers15112972

Ivanenkov, Y. A., Polykovskiy, D., Bezrukov, D., Zagribelnyy, B., Aladinskiy, V., Kamya, P., Aliper, A., Ren, F., & Zhavoronkov, A. (2023). Chemistry42: An AI-driven platform for molecular design and optimization. Journal of Chemical Information and Modeling, 63(3), 769–779. https://doi.org/10.1021/acs.jcim.2c01191

Jamal, S., Goyal, S., Shanker, A., & Grover, A. (2015). Checking the STEP-associated trafficking and internalization of glutamate receptors for reduced cognitive deficits: A machine learning approach-based cheminformatics study and its application for drug repurposing. PLOS ONE, 10(6), e0129370. https://doi.org/10.1371/journal.pone.0129370

Jobin, A., Ienca, M., & Vayena, E. (2019). The global landscape of AI ethics guidelines. Nature Machine Intelligence, 1(9), 389–399. https://doi.org/10.1038/s42256–019–0088–2

Jordan, M. I., & Mitchell, T. M. (2015). Machine learning: Trends, perspectives, and prospects. Science, 349(6245), 255–260. https://doi.org/10.1126/science.aaa8415

Kappos, L., Gold, R., Miller, D. H., MacManus, D. G., Havrdova, E., Limmroth, V., Polman, C. H., Schmierer, K., Yousry, T. A., Yang, M., Eraksoy, M., Meluzinova, E., Rektor, I., Dawson, K. T., Sandrock, A. W., & O'Neill, G. N. (2008). Efficacy and safety of oral fumarate in patients with relapsing-remitting multiple sclerosis: A multicentre, randomised, double-blind, placebo-controlled phase IIb study. Lancet, 372(9648), 1463–1472. https://doi.org/10.1016/S0140–6736(08)61619–0

Khurana, D., Koli, A., Khatter, K., & Singh, S. (2023). Natural language processing: State of the art, current trends and challenges. Multimedia Tools and Applications, 82, 3713–3744. https://doi.org/10.1007/s11042–022–13428–4

Kim, H., Kim, E., Lee, I., Bae, B., Park, M., & Nam, H. (2020). Artificial intelligence in drug discovery: A comprehensive review of data-driven and machine learning approaches. Biotechnology and Bioprocess Engineering, 25(6), 895–930.

Korkmaz, S., Zararsiz, G., & Goksuluk, D. (2014). Drug/nondrug classification using support vector machines with various feature selection strategies. Computer Methods and Programs in Biomedicine, 117(2), 51–60. https://doi.org/10.1016/j.cmpb.2014.08.009

Lee, J., Yoon, W., Kim, S., Kim, D., Kim, S., So, C. H., & Kang, J. (2020). BioBERT: A pre-trained biomedical language representation model for biomedical text mining. Bioinformatics, 36(4), 1234–1240. https://doi.org/10.1093/bioinformatics/btz682

Li, C., Wood, J. C., Vu, A. H., Hamilton, J. P., Lopez, C. E. R., Payne, R. M. E., Guerrero, D. A. S., Gase, K., Yamamoto, K., Vaillancourt, B., Caputi, L., O’Connor, S. E., & Buell, C. R. (2023). Single-cell multi-omics in the medicinal plant Catharanthus roseus. Nature Chemical Biology, 19, 1031–1041. https://doi.org/10.1038/s41589–023–01327–0

Lima, A. N., Philot, E. A., Trossini, G. H., Scott, L. P., Maltarollo, V. G., & Honorio, K. M. (2016). Use of machine learning approaches for novel drug discovery. Expert Opinion on Drug Discovery, 11(3), 225–239. https://doi.org/10.1517/17460441.2016.1146250

Lin, M., Weis, J., Fattah, H. M. A., & Fan, J. (2025). Rare disease study identification (RDSI): A natural language processing assisted search and visualization tool. Journal of Clinical and Translational Science, 9(s1), 110. https://doi.org/10.1017/cts.2024.984

Liu, Z., Chen, X., Carter, W., Moruf, A., Komatsu, T. E., Pahwa, S., Chan-Tack, K., Snyder, K., Petrick, N., Cha, K., Lal-Nag, M., Hatim, Q., Thakkar, S., Lin, Y., Huang, R., Wang, D., Patterson, T. A., & Tong, W. (2022). AI-powered drug repurposing for developing COVID-19 treatments. Reference Module in Biomedical Sciences. 2022:B978-0-12-824010-6.00005-8. https://doi.org/10.1016/B978-0-12-824010-6.00005-8

Love, A. S., Niu, C., & Labay-Marquez, J. (2025). Artificial intelligence in public health education: Navigating

ethical challenges and empowering the next generation of professionals. Health Promotion Practice. https://doi.org/10.1177/15248399251320989

Lv, H., Shi, L., Berkenpas, J. W., Dao, F.-Y., Zulfiqar, H., Ding, H., Zhang, Y., Yang, L., & Cao, R. (2021). Application of artificial intelligence and machine learning for COVID-19 drug discovery and vaccine design.

Briefings in Bioinformatics, 22(6), bbab320. https://doi.org/10.1093/bib/bbab320

Madugula, S. S., John, L., Nagamani, S., Gaur, A., Candasamy, S., Poroikov, V. V., & Sastry, G. N. (2021). Molecular descriptor analysis of approved drugs using unsupervised learning for drug repurposing. Computers in Biology and Medicine, 138, Article 104856. https://doi.org/10.1016/j.compbiomed.2021.104856

Maji, S., Badavath, V. N., & Ganguly, S. (2023). Drug repurposing and computational drug discovery for viral infections and COVID-19. In: Drug Repurposing and Computational Drug Discovery (pp. 59–76).

Apple Academic Press. https://doi.org/10.1201/9781003347705–3

Matsoukas, M.-T., Panagiotopoulos, V., Ouzounis, S., Bafiti, V., Giatro, S. M., Kanterakis, A., Zoumpoulakis, P., & Katsila, T. (2023). Cloudscreen: A “one-stop-shop” platform for drug repurposing. RExPO23 Conference. https://doi.org/10.58647/REXPO.23000029.v1

Menyhárt, O., & Győrffy, B. (2021). Multi-omics approaches in cancer research with applications in tumor subtyping, prognosis, and diagnosis. Computational and Structural Biotechnology Journal, 19, 949–960.

Mrowietz, U., & Asadullah, K. (2005). Dimethylfumarate for psoriasis: More than a dietary curiosity. Trends in Molecular Medicine, 11(1), 43–48.

Mucke, H. A. M. (2015). A new journal for the drug repurposing community. Drug Repurposing, Rescue,

and Repositioning, 1(1), 3–4. https://doi.org/10.1089/drrr.2014.0002

Oprea, T. I., & Mestres, J. (2012). Drug repurposing: Far beyond new targets for old drugs. The AAPS Journal, 14(4), 759–763.

Perdomo-Quinteiro, P., & Belmonte-Hernández, A. (2024). Knowledge graphs for drug repurposing: A review of databases and methods. Briefings in Bioinformatics, 25(6), bbae461. https://doi.org/10.1093/bib/bbae461

Pushpakom, S., Iorio, F., Ecker, G. F., Campillos, M., Kuhn, M., & Mestres, J. (2019). Drug repurposing: Progress, challenges and recommendations. Nature Reviews Drug Discovery, 18(1), 41–58. https://doi.org/10.1038/nrd.2018.168

Qiu, Y., & Cheng, F. (2024). Artificial intelligence for drug discovery and development in Alzheimer’s disease. Current Opinion in Structural Biology, 85, 102776. https://doi.org/10.1016/j.sbi.2024.102776

Rarey, M., Kramer, B., Lengauer, T., & Klebe, G. (1996). A fast flexible docking method using an incremental construction algorithm. Journal of Molecular Biology, 261(3), 470–489. https://doi.org/10.1006/jmbi.1996.0477

Richardson, P., Griffin, I., Tucker, C., Smith, D., Oechsle, O., Phelan, A., Rawling, M., Savory, E., & Stebbing, J. (2020). Baricitinib as potential treatment for 2019-nCoV acute respiratory disease. The Lancet, 395(10223),

e30-e31. https://doi.org/10.1016/S0140–6736(20)30304–4

Rodriguez, S., Hug, C., Todorov, P., Moret, N., Boswell, S. A., Evans, K., Zhou, G., Johnson, N. T., Hyman,

B. T., Sorger, P. K., Albers, M. W., & Sokolov, A. (2021). Machine learning identifies candidates

for drug repurposing in Alzheimer’s disease. Nature Communications, 12, Article 1033. https://doi.org/10.1038/s41467–021–21330–0

Röösli, E., Rice, B., & Hernandez-Boussard, T. (2021). Bias at warp speed: How AI may contribute to the disparities gap in the time of COVID-19. Journal of the American Medical Informatics Association, 28(1),

–192. https://doi.org/10.1093/jamia/ocaa210

Russell, S. J., & Norvig, P. (1995). Artificial intelligence: A modern approach. Prentice Hall.

Secăreanu, G., Buhuș, Ș., & Cioantă-Păcuraru, I.-M. (2024). Artificial intelligence in educational management: Evolution, contributors and future directions. In: Proceedings of the International Management Conference. https://doi.org/10.24818/IMC/2024/05.10

Selvaraj, G., Kaliamurthi, S., Pelsherbe, G. H., & Wei, D. (2021). Application of artificial intelligence in drug repurposing: A mini-review. Current Chinese Science, 1(3), 333–345. https://doi.org/10.2174/2210298101666210204162006

Serafim, M. S. M., Gertrudes, J. C., Costa, D. M. A., Oliveira, P. R., Maltarollo, V. G., & Honorio, K. M. (2021). Knowing and combating the enemy: A brief review on SARS-CoV-2 and computational approaches applied to the discovery of drug candidates. Bioscience Reports, 41(3), BSR20202616. https://doi.org/10.1042/BSR20202616

Singh, A. (2024). Artificial intelligence for drug repurposing against infectious diseases. Artificial Intelligence Chemistry, 2, 100071. https://doi.org/10.1016/j.aichem.2024.100071

Singh, J., & Dhiman, G. (2025). A survey on artificial intelligence-powered drug discovery and development in real-life environments including neonatal therapeutics. Journal of Neonatal Surgery, 14(5S), 809–819. https://doi.org/10.52783/jns.v14.2156

Singhal, S., Mehta, J., Desikan, R., Ayers, D., Roberson, P., Eddlemon, P., Munshi, N., Anaissie, E., Wilson, C., Dhodapkar, M., Zeldis, J., Siegel, D., Crowley, J., & Barlogie, B. (1999). Antitumor activity of thalidomide in refractory multiple myeloma. New England Journal of Medicine, 341(21), 1565–1571. https://doi.org/10.1056/NEJM199911183412102

Stafford, K. A., Anderson, B. M., Sorenson, J., & van den Bedem, H. (2022). AtomNet PoseRanker: Enriching ligand pose quality for dynamic proteins in virtual high-throughput screens. Journal of Chemical

Information and Modeling, 62(5), 1178–1189. https://doi.org/10.1021/acs.jcim.1c01250

Subramanian, I., Verma, S., Kumar, S., Jere, A., & Anamika, K. (2020). Multi-omics data integration, interpretation, and its application. Bioinformatics and Biology Insights, 14, 1177932219899051. https://doi.org/10.1177/1177932219899051

Supriyono, S., Wibawa, A. P., Suyono, S., & Kurniawan, F. (2024). Advancements in natural language processing: Implications, challenges, and future directions. Telecommunications and Radio Engineering, 16, 100173. https://doi.org/10.1016/j.teler.2024.100173

Tanoli, Z., Seemab, U., Scherer, A., Wennerberg, K., Tang, J., & Vähä-Koskela, M. (2021). Exploration of databases and methods supporting drug repurposing: A comprehensive survey. Briefings in Bioinformatics, 22(2), 1656–1678. https://doi.org/10.1093/bib/bbaa003

Turon, G., Hlozek, J., Woodland, J. G., Kumar, A., Chibale, K., & Duran-Frigola, M. (2023). First fully-automated AI/ML virtual screening cascade implemented at a drug discovery centre in Africa. Nature Communications, 14, 5736. https://doi.org/10.1038/s41467–023–41512–2

Velásquez, P. A., Hernandez, J. C., Galeano, E., Hincapié-García, J., Rugeles, M. T., & Zapata-Builes, W. (2024). Effectiveness of drug repurposing and natural products against SARS-CoV-2: A comprehensive review. Clinical Pharmacology: Advances and Applications, 16, 1–25. https://doi.org/10.2147/CPAA.S429064

Wang, J. (2020). Fast identification of possible drug treatment of coronavirus disease-19 (COVID-19) through computational drug repurposing study. Journal of Chemical Information and Modeling, 60(6), 3277–3286. https://doi.org/10.1021/acs.jcim.0c00179

Wang, L., Song, Y., Wang, H., Zhang, X., Wang, M., He, J., Li, S., Zhang, L., Li, K., & Cao, L. (2023). Advances of artificial intelligence in anti-cancer drug design: A review of the past decade. Pharmaceuticals, 16(2), 253. https://doi.org/10.3390/ph16020253

Wassermann, A. M., Geppert, H., & Bajorath, J. (2011). Application of support vector machine-based ranking strategies to search for target-selective compounds. In: Bajorath, J. (eds) Chemoinformatics and Computational Chemical Biology. Methods in Molecular Biology, 672, 517–530. https://doi.org/10.1007/978–1–60761–839–3_21

Wei, C. H., Allot, A., Leaman, R., & Lu, Z. (2019). PubTator central: Automated concept annotation for biomedical full text articles. Nucleic Acids Research, 47(W1), W587-W593. https://doi.org/10.1093/nar/gkz389

World Health Organization. (2021). Repurposing of medicines in oncology: The underrated champion of sustainable innovation [Policy brief].

Wu, E., Wu, K., Daneshjou, R., Ouyang, D., Ho, D. E., & Zou, J. (2021). How medical AI devices are evaluated: Limitations and recommendations from an analysis of FDA approvals. Nature Medicine, 27(4), 582–584. https://doi.org/10.1038/s41591–021–01312-x

Zhang, X. (2022). Decoding China’s COVID-19 health code apps: The legal challenges. Healthcare, 10(8), 1479. https://doi.org/10.3390/healthcare10081479

Zhou, X.-Q., Huang, S., Shi, X.-M., Liu, S., Zhang, W., Shi, L., Lv, M.-H., & Tang, X.-W. (2025). Global trends in artificial intelligence applications in liver disease over seventeen years. World Journal of Hepatology,

(3), 10172. https://doi.org/10.4254/wjh.v17.i3.101721

Zhou, Y., Hou, Y., Shen, J., Huang, Y., Martin, W., & Cheng, F. (2020). Network-based drug repurposing for novel coronavirus 2019-nCoV/SARS-CoV-2. Cell Discovery, 6, Article 14. https://doi.org/10.1038/s41421–020–0153–3

Zhou, Y., Tian, X., Browning, B. L., & Browning, S. R. (2018). POPdemog: Visualizing population demographic history from simulation scripts. Bioinformatics, 34(16), 2854–2855. https://doi.org/10.1093/bioinformatics/bty184

Zhou, Y., Wang, F., Tang, J., Nussinov, R., & Cheng, F. (2020). Artificial intelligence in COVID-19 drug repurposing. The Lancet Digital Health, 2(12), e613-e614. https://doi.org/10.1016/S2589–7500(20)30192–8

Downloads

Published

2026-07-31

How to Cite

Mahvish Akhlaqe, Singh, K., Arun Kumar, Kushwaha, S. P., SUVAIV, & Kumar, P. (2026). AI-POWERED DRUG REPURPOSING: A NOVEL APPROACH TO ACCELERATE DRUG DEVELOPMENT. Suranaree Journal of Science and Technology, 33(3), 030393(1–16). retrieved from https://ph04.tci-thaijo.org/index.php/SUJST/article/view/11313