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Comparative analysis of asynchronous cellular automata in stochastic pharmaceutical modelling
Bezbradica, Marija; Ruskin, Heather J.; Crane, Martin
In pharmaceutical modelling, cellular automata have been used as an established tool to represent molecular changes through discrete structural interactions. The data quality provided by such modelling is found suitable for the early drug design phase where flexibility is paramount. While both synchronous (CA) and asynchronous (ACA) types of automata have been used, analysis of their nature and comparative influence on model outputs is lacking. In this paper, we outline a representative probabilistic CA for modelling complex controlled drug formulations and investigate its transition from synchronous to asynchronous update algorithms. The key investigation points include quantification of model dynamics through three distinct scenarios, parallelisation performance and the ability to describe different release phenomena, namely erosion, diffusion and swelling. The choice of the appropriate update mechanism impacts the perceived realism of the simulation as well as the applicability of large-scale simulations.
Keyword(s): Mathematics; Stochastic analysis; Complex systems; Controlled drug delivery; High-performance computing; Swellable devices; Probabilistic models
Publication Date:
2014
Type: Other
Peer-Reviewed: Unknown
Language(s): English
Institution: Dublin City University
Citation(s): Bezbradica, Marija ORCID: 0000-0001-9366-5113 <https://orcid.org/0000-0001-9366-5113>, Ruskin, Heather J. ORCID: 0000-0001-7101-2242 <https://orcid.org/0000-0001-7101-2242> and Crane, Martin ORCID: 0000-0001-7598-3126 <https://orcid.org/0000-0001-7598-3126> (2014) Comparative analysis of asynchronous cellular automata in stochastic pharmaceutical modelling. Journal Of Computational Science, 5 (5). pp. 834-840. ISSN 1877-7503
Publisher(s): Elsevier
File Format(s): application/pdf
Related Link(s): http://doras.dcu.ie/19947/1/JOCS_MBezbradica.pdf
First Indexed: 2014-09-20 05:22:18 Last Updated: 2019-02-09 06:25:23