Machine Learning in Drug Discovery: A Critical Review of Applications and Challenges

This review critically examines the integration of Machine Learning (ML) in drug discovery, highlighting its applications across target identification, hit discovery, lead optimization, and predictive toxicology. Despite ML's potential to revolutionize drug discovery through enhanced efficiency, predictive accuracy, and novel insights, significant challenges persist. These include issues related to data quality, model interpretability, integration into existing workflows, and regulatory and ethical considerations. The review advocates for advancements in algorithmic approaches, interdisciplinary collaboration, improved data-sharing practices, and evolving regulatory frameworks as potential solutions to these challenges. By addressing these hurdles and leveraging the capabilities of ML, the drug discovery process can be significantly accelerated, paving the way for the development of new therapeutics. This review calls for continued research, collaboration, and dialogue among stakeholders to realize the transformative potential of ML in drug discovery fully. Keywords: Machine Learning, Drug Discovery, Predictive Toxicology, Data Quality, Interdisciplinary Collaboration.