Role of artificial intelligence in cancer drug discovery and development

Abstract

The role of artificial intelligence (AI) in cancer drug discovery and development has garnered significant attention due to its potential to transform the traditionally time-consuming and expensive processes involved in bringing new therapies to market. AI technologies, such as machine learning (ML) and deep learning (DL), enable the efficient analysis of vast datasets, facilitate faster identification of drug targets, optimization of compounds, and prediction of clinical outcomes. This review explores the multifaceted applications of AI across various stages of cancer drug development, from early-stage discovery to clinical trial design, development. In early-stage discovery, AI-driven methods support target identification, virtual screening (VS), and molecular docking, offering precise predictions that streamline the identification of promising compounds. Additionally, AI is instrumental in de novo drug design and lead optimization, where algorithms can generate novel molecular structures and optimize their properties to enhance drug efficacy and safety profiles. Preclinical development benefits from AI's predictive modeling capabilities, particularly in assessing a drug's toxicity through in silico simulations. AI also plays a pivotal role in biomarker discovery, enabling the identification of specific molecular signatures that can inform patient stratification and personalized treatment approaches. In clinical development, AI optimizes trial design by leveraging real-world data (RWD), improving patient selection, and reducing the time required to bring new drugs to market. Despite its transformative potential, challenges remain, including issues related to data quality, model interpretability, and regulatory hurdles. Addressing these limitations is critical for fully realizing AI's potential in cancer drug discovery and development. As AI continues to evolve, its integration with other technologies, such as genomics and clustered regularly interspaced short palindromic repeats (CRISPR), holds promise for advancing personalized cancer therapies. This review provides a comprehensive overview of AI's impact on the cancer drug discovery and development and highlights future directions for this rapidly evolving field.