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- W2281010 abstract "Pharmaceutical companies today face a growing demand for more complex drug designs. In the past few decades, a number of probabilistic models have been developed, for the purpose of giving a better insight into the microscopic features of these complex designs. Of particular interest are those models that simulate controlled release systems to provide targeted dose delivery. Controlled release is achieved by using polymers with different dissolution characteristics. We present here a model of a drug delivery system based on Monte Carlo methods, as a framework for Cellular Automata mobility, and show a solution for model enhancement through parallelisation. The objective is the high performance simulation of targeted drug release in the gastro-intestinal tract, from a capsule composed of ethylcellulose coated microspheres. The overall aim is to understand the importance of various molecular effects with respect to system evolution over time. Important underlying mechanisms of the process, such as erosion and diffusion, are described. Keywords-Drug dissolution, Probabilistic methods, Discrete simulation, Computational modelling, OpenMP parallelisation important problems to be solved. Here, we present an OpenMP based parallelisation model for simulation of 3D drug systems. The model is based on a combined Monte Carlo (MC) and Cellular Automata (CA) approach and simulates controlled release from coated microspheres. The main novelties in this work include the analysis of the effect of the coating structure on the drug release and the effort to mimic non-homogeneous dispersion of the drug, thus improving realism of the model. The research is performed in an ongoing collaboration with the industrial partner and aims to address the questions surrounding the release of the drug (cyclosporine) in targeting the gastro-intestinal (GI) tract. As one of a number of suitable coating materials, we model the use of ethylcellulose (EC), a generally non- invasive polymer with good film-forming capabilities, (hence ideal for use in matrix agents), for prolonged release, (2). Due to the thin layer of ethylcellulose used, a very fine grained model is required, prompting the need for the parallelisation. The reasons for choosing the particular parallelisation framework are outlined, together with its advantages and limitations compared to other industry standard parallelisation approaches, when applied to simulations of complex pharmaceutical systems." @default.
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- W2281010 date "2011-02-26" @default.
- W2281010 modified "2023-09-23" @default.
- W2281010 title "Modelling Drug Coatings: A parallel Cellular Automata Model of Ethylcellulose- coated Microspheres" @default.
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