Computational Insights Into The Phytochemical Frontier: From Foundation To Discovery

Phytochemicals, derived from plants, encompass a wide range of bioactive compounds with significant therapeutic potential, paving the way for novel drug discoveries. While conventional experimental approaches have traditionally been used to study these compounds, the growing demand for safe and effective therapeutics has positioned computational methods as a transformative alternative. Computational approaches offer a promising avenue for efficient discovery and comprehensive analysis of bioactive phytochemicals, which may significantly reduce time and cost. The emergence and re-emergence of pathogens underscore the need for rapid therapeutic development, and computational approaches provide valuable support for phytochemical research. Understanding the available resources and their use will help advance therapeutics. Therefore, this review offers and highlights insights into phytochemicals and their integration with computational resources to deliver more accurate outcomes. It also highlights current advancements and challenges in computational phytochemical research, followed by an exploration of emerging AI-assisted techniques, including de novo compound design, predictive modelling, and network pharmacology. Additionally, it critically evaluates the strengths and limitations of computational resources and presents an optimal framework to help optimize and accelerate phytochemical discovery and therapeutic development, expanding their applications across scientific and industrial domains.