Structural and Combinatorial Design Principles of Emerging Drug Carriers

Abstract From small molecules and systemic administration to biologics and targeted drug–carrier complexes, the drug delivery field’s “toolbox” of therapeutic materials has skyrocketed in scope and sophistication over the past decade alone. The tunable properties, modularity, and structural control afforded by such materials as lipids, synthetic polymers, peptides, and polysaccharides are highly favorable not only to the design of novel drugs but also drug carriers which help guide and deliver them. While this has unlocked many more avenues toward engineering smart, targeted drug delivery systems, the structural complexity of these materials often presents a significant challenge to bench-lab design, synthesis, and experimental validation. However, computational simulation has been shown to provide a robust method for studying advanced drugs and their carriers, capable of sufficiently sampling this expansive design space and accounting for a full range of structural combinations. In this review, the current forefront of drug carriers is explored through the lens of biomaterial structure and combinatorial potential. This is followed by a discussion of how computational methods promise to manage combinatorial complexity and overcome barriers to effective development of drug delivery systems consisting of such biomaterials.