Artificial intelligence: transforming drug discovery
DOI:
https://doi.org/10.18203/2319-2003.ijbcp20263250Keywords:
Artificial intelligence, Machine learning, Deep learning, Drug discovery, PharmacovigilanceAbstract
Artificial intelligence (AI) has improved medication research and development by shortening schedules, decreasing costs, and raising success rates. AI uses machine learning (ML), deep learning (DL), and natural language processing (NLP) to analyse large datasets and quickly identify pharmacological targets, forecast chemical efficacy, and optimise medication designs. It speeds up lead development by predicting pharmacokinetics, toxicity, and probable side effects. It also improves clinical trial designs through better patient recruitment and data analysis. Recent advances in protein structure prediction and generative molecular design have further expanded the potential of AI in pharmaceutical research. However, challenges include data quality, algorithmic bias, lack of interpretability, validation, reproducibility, and regulatory concerns remain. Overall, AI represents a powerful complementary technology that may significantly accelerate the discovery and development of safer and more effective medicines. This article highlights the role of artificial intelligence in drug discovery, its applications, challenges and future perspectives.
References
Mak KK, Pichika MR. Artificial intelligence in drug development: present status and future prospects. Drug Discov Today. 2019;24(3):773-80.
Jiménez-Luna J, Grisoni F, Schneider G. Drug discovery with explainable artificial intelligence. Nat Mach Intell. 2020;2(10):573-84.
Chen C, Wang L, Feng Y, Yao W, Liu J, Jiang Z, et al. Spectra-descriptor-based machine learning for predicting protein-ligand interactions. Chem Sci. 2025;16(15):6355-65
Wu Z, Ramsundar B, Feinberg EN, Gomes J, Geniesse C, Pande VS, et al. MoleculeNet: a benchmark for molecular machine learning. Chem Sci. 2018;9(2):513-30.
Lee J, Yoon W, Kim S, Kim D, Kim S, So CH, et al. BioBERT: a pre-trained biomedical language representation model for biomedical text mining. Bioinformatics. 2020;36(4):1234-40.
Segler MHS, Preuss M, Waller MP. Planning chemical syntheses with deep neural networks and symbolic AI. Nature. 2018;555(7698):604-10.
McArdle S, Endo S, Aspuru-Guzik A, Benjamin SC, Yuan X. Quantum computational chemistry. Rev Mod Phys. 2020;92(1):015003.
Hopkins AL, Groom CR. The druggable genome. Nat Rev Drug Discov. 2002;1(9):727-30.
Boby ML, Fearon D, Ferla M, Filep M, Koekemoer L, Robinson MC, et al. Open science discovery of potent noncovalent SARS-CoV-2 main protease inhibitors. Science. 2023;382(6671):eabo7201.
Ching T, Himmelstein DS, Beaulieu-Jones BK, Kalinin AA, Do BT, Way GP, et al. Opportunities and obstacles for deep learning in biology and medicine. J R Soc Interface. 2018;15(141):20170387.
Vora LK, Gholap AD, Jetha K, Thakur RR, Solanki HK, Solanki H. Artificial intelligence in pharmaceutical technology and drug delivery design. Pharmaceutics. 2023;15(7):1916.
Tran TTV, Surya Wibowo A, Tayara H, Chong KT. Artificial Intelligence in Drug Toxicity Prediction: Recent Advances, Challenges, and Future Perspectives. J Chem Inf Model. 2023 May 8;63(9):2628-43.
Elahi M, Afolaranmi SO, Martinez Lastra JL, Rodríguez M, Oyekan J, Yang Y, et al. A comprehensive literature review of the applications of AI techniques through the lifecycle of industrial equipment. Discov Artif Intell. 2023;3:43.
Saber-Ayad M, Hammoudeh S, Abu-Gharbieh E, Hamoudi R, Tarazi H, Akil A, et al. Current status of baricitinib as a repurposed therapy for COVID-19. Pharmaceuticals (Basel). 2021;14(7):680.
Yoon J, Jordon J, van der Schaar M. GAIN: missing data imputation using generative adversarial nets. In: Proceedings of the 35th International Conference on Machine Learning. PMLR. 2018;80:5689-98.
Oakden-Rayner L, Dunnmon J, Carneiro G, Ré C. Hidden stratification causes clinically meaningful failures in machine learning for medical imaging. Proc ACM Conf Health Inference Learn. 2020:151-9.
Cruz Rivera S, Liu X, Chan AW, Denniston AK, Calvert MJ, SPIRIT-AI and CONSORT-AI Working Group. Guidelines for clinical trial protocols for interventions involving artificial intelligence: the SPIRIT-AI extension. Nat Med. 2020;26(9):1351-63.
Mundhenk TN, Chen BY, Friedland G. Efficient saliency maps for explainable AI. arXiv:1911.11293; 2019. Available at: https://arxiv.org/abs/1911.11293. Assessed on 17 May 2026.
Ebrahimian S, Kalra MK, Agarwal S, Bizzo BC, Elkholy M, Wald C, et al. FDA-regulated AI algorithms: trends, strengths, and gaps of validation studies. Acad Radiol. 2022;29(4):559-66.
Panch T, Mattie H, Atun R. Artificial intelligence and algorithmic bias: implications for health systems. J Glob Health. 2019;9(2):020318.
Kumar Y, Gupta S, Singla R, Hu YC. A systematic review of artificial intelligence techniques in cancer prediction and diagnosis. Arch Comput Methods Eng. 2022;29(4):2043-70.