Computer-Aided Design of Biomaterial-Based Drug Delivery Systems: Advances, Challenges, and Future Directions

The development of biomaterial-based drug delivery systems (DDS) represents a cornerstone of modern pharmacy, aiming to enhance therapeutic efficacy, reduce side effects, and improve patient compliance. Biomaterials, with their diverse properties and biocompatibility, form the backbone of many advanced DDS. The intricate interplay between biomaterial properties, drug release kinetics, and biological environments makes the rational design of these systems exceptionally complex. Traditional empirical methods of development are often time-consuming, costly, and inefficient. The integration of computer-aided design (CAD) has emerged as a transformative paradigm, leveraging computational power to model, simulate, and optimize DDS before physical prototyping. This review explores the convergence of computational science and pharmaceutical research. It provides a background on biomaterial-based DDS, discusses the primary classes of biomaterials used in CAD-driven design, and details key computational techniques such as molecular dynamics, finite element analysis, and machine learning. The applications of CAD in designing various DDS, including nanoparticles, implants, and hydrogels, are highlighted. Finally, the review paper outlines future directions, emphasizing the potential of artificial intelligence, high-throughput computational screening, and the path toward personalized digital medicine. The outlines of this review are that computer-aided design is an indispensable and evolving tool in pharmaceutical sciences, poised to revolutionize the rational, efficient, and patient-specific development of next-generation biomaterial-based drug delivery systems.