Decoding Aquaculture's Future: A Review of Molecular Docking and Simulation in Enhancing Growth and Disease Resistance

Aquaculture has overtaken capture fisheries as the main source of aquatic animal protein, marking a critical step in global food security. Yet, rapid intensification faces major challenges, including disease outbreaks, environmental degradation, and dependence on wild‐caught fish for feed. To address these issues, the sector is increasingly adopting advanced computational methods. This review critically examines the applications of molecular docking and molecular dynamics (MD) simulation in aquaculture research, assessing their demonstrated contributions, inherent methodological constraints, and the significant gap between computational prediction and experimental validation that currently limits their translational impact. We explain the fundamental principles of these predictive modelling tools, which enable atomic‐level investigation of molecular interactions, and demonstrate their roles in two key areas: Improving growth and nutritional efficiency through rational design of feed additives and growth promoters, and combating infectious diseases through drug discovery, next‐generation vaccine development, and analysis of host–pathogen interactions. The review also evaluates advantages, limitations, typical workflows, and integration with omics technologies. Finally, we discuss future prospects, including artificial intelligence and QM/MM approaches, and the steps needed to translate in silico predictions into commercial practice. Realising the full potential of these tools in aquaculture will require improved structural data for pathogen targets, standardised methodological reporting, and sustained investment in experimental validation conditions that remain insufficiently met in the current literature but are achievable through coordinated interdisciplinary effort.