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For the last few decades, scientists have been working on the development of advanced drug delivery systems, which involve the use of carriers of medically active substances for precise and effective therapy accompanied by a reduction in the occurrence of side effects. The principle of controlled delivery of drugs is based on the control over the place where the drug will be released, the moment of the start of its release, the time interval during which it will be released, the amount of drug that will be released over time, by modifying the characteristics of the carrier, mostly depend on the properties of the carrier. When developing a system for modern drug delivery, it is of great importance to create an optimal material design, but also to predict how the material interacts with cells and tissue. Modern drug delivery systems include 3D printed tablets, patches, liposomes or nanoparticles. Also, novel technologies represent small devices with personalized drug administration where it is possible to combine different principles of release (constant, linear, pulsatile) or several different drugs together. The development of computer methods has made it possible to simulate the change in drug concentration over time on a computer, thus saving time on testing and materials. In order for computer methods to be as accurate as possible and correspond to the real system, it is necessary to create adequate computer models. These models are very useful tools in this field because with artificial intelligence we can predict the release of a drug of a certain concentration in time. © 2023, The Author(s), under exclusive license to Springer Nature Switzerland AG.