Metal-organic frameworks comprise a class of crystalline porous coordination polymers with unique chemical and physical properties. On the one hand, due to high specific surface area, biocompatibility and stability in biological media, framework materials are ideal candidates for the development of new dosage forms, in particular, for drug delivery systems. On the other hand, the modular structure of frameworks provides an opportunity for computational screening and predictive calculations. This opens new prospects for the design of modern functional materials. The computational screening and simulation of adsorption ± desorption processes play a key role in the development of drug delivery systems, as they provide data that are difficult to obtain solely from experiments. These data can greatly assist in the development of drug delivery systems. The first part of the review gives a brief overview of the metal-organic frameworks which have already proved to be potential drug carriers as well as frameworks which are currently being extensively studied and gain attention in this area. The second part addresses the concept of rational design and computer-aided design of such systems. The bibliography includes 216 references.