Abstract

The integration of Artificial Intelligence (AI) and Machine Learning (ML) into the research landscape has transforming almost every extending field, including pharmaceutical research. The idea of drug discovery itself is very conventional and has long been criticized for being overly lengthy and expensive, which sometimes may take more than 10 years and billions of dollars to develop a certain drug. AI and ML formulate the future of the drug discovery process by using big data to provide preliminary drug candidates more effectively. This paper overviews the innovations defined by AI and ML in the field of drug discovery, major achievements, techniques, and use cases. Additionally, we explore how AI algorithms can enter biological data, inspect drug-target relations, determine optimal drug design, and potentially recompose famous drugs. This means through using big data with the help of AI in the process of research, previously undisclosed patterns that help in developing effective treatments for patients are found. The paper also addresses the related issues and limitations in applying AI in this domain, namely, data quality issues, the interpretability of AI solutions, and some ethical concerns. Herein, to provide a concrete foundation to the concepts mentioned so far, we discuss the different AI applications and case studies in drug discovery from a survey of the available literature. The article also provides information regarding the methodologies used in AI-enabled drug discovery like deep learning, reinforcement learning, and natural language processing. Moreover, we compare the use of conventional and artificial intelligence methods, while demonstrating what is good and what maybe in both. The results section offers a review and an integration of the most recent objectives and recommendations for subsequent research instruction. Therefore, despite these prohibitive AI and ML forecasts for drug discovery improvement, continuous interaction between computational scientists, biologists, and regulatory authorities is functional to fully unlock this potential.