Authors: Jose Gnana Babu, Lata Khani Bisht, Visaga Perumal, Vineeth Chandy
Abstract: In recent years, artificial intelligence (AI) has emerged as a strategic catalyst in the field of drug discovery, revolutionizing one of the most complex and resource-intensive areas of the pharmaceutical industry. AI introduces innovative methodologies that enhance efficiency and precision across multiple stages of drug discovery and development, including—though not limited to—virtual screening, target identification, lead optimization, and clinical trials. This review provides an in-depth examination of current AI-driven tools, programs, and platforms that are reshaping modern drug discovery. Beyond presenting the present state of AI applications in this domain, it also explores future directions, existing challenges, and emerging opportunities. The traditional drug discovery process is often constrained by its high cost, long timelines, and substantial attrition rates. However, the integration of AI and machine learning (ML) has introduced transformative solutions, making drug development more rapid, cost-effective, and data-driven. Leveraging vast biological and chemical datasets, AI and ML employ advanced computational techniques—such as neural networks, natural language processing (NLP), and reinforcement learning—to enhance prediction accuracy and streamline decision-making throughout the drug discovery pipeline. These technologies facilitate the identification of novel therapeutic targets, accurate efficacy and safety predictions, and the optimization of clinical trial design, thereby significantly shortening development cycles and reducing overall expenditures. Real-world case studies further illustrate AI’s contribution to groundbreaking therapies in fields such as oncology, neurodegenerative disorders, and rare genetic diseases. Despite these remarkable advancements, notable challenges remain. Concerns surrounding data quality, model transparency, algorithmic bias, and regulatory compliance continue to pose barriers to widespread adoption. Moreover, ethical issues related to data privacy, accountability, and the interpretability of AI-driven decisions demand critical attention. Looking ahead, emerging paradigms such as multi-omics data integration, quantum computing, and precision medicine are expected to redefine the landscape of AI-assisted drug discovery. Achieving this vision will require interdisciplinary collaboration, technological innovation, and the establishment of robust ethical and regulatory frameworks. Collectively, these efforts will pave the way for a new era of patient-centric, precision-driven pharmaceutical development, fully harnessing the transformative potential of AI and ML in drug discovery.
DOI: https://doi.org/10.5281/zenodo.18899332
