Artificial Intelligence used in Drug Discovery

Thak, Ishar K and Hatwar, Pooja R. and Bakal, Ravindra L. and Ajmire, Om N. and Aswar, Gaurav P. (2025) Artificial Intelligence used in Drug Discovery. GSC Biological and Pharmaceutical Sciences, 32 (1). pp. 313-320. ISSN 2581-3250

The integration of artificial intelligence (AI) in drug discovery has revolutionized the pharmaceutical industry, transforming the way novel therapeutics are developed. AI's ability to analyze vast amounts of data, identify patterns, and predict outcomes has accelerated the discovery process, reducing time and costs. This review highlights the role of AI in drug discovery, from target selection and validation to compound screening and lead optimization. AI-powered tools, such as machine learning algorithms and deep learning models, have been successfully applied in medical diagnoses, cellular image analysis, and chemical synthesis. The advantages of AI in drug discovery include enhanced computational power, improved accuracy, and the ability to identify potential drug candidates. However, limitations such as data quality, lack of originality, and high costs need to be addressed. Applications of AI in drug discovery include targeted therapeutic nanoparticles, drug-drug interaction identification, and clinical trial design. Future directions include the development of more sophisticated AI models, integration with omics research, and personalized medicine. AI is poised to transform the pharmaceutical industry, enabling the development of novel therapeutics and improving treatment outcomes. By leveraging AI's potential, researchers can accelerate the discovery of new drugs, reduce costs, and ultimately improve human health. As the field continues to evolve, it is essential to address the challenges and limitations associated with AI in drug discovery, ensuring the development of effective and safe therapeutics.