Bezbradica, Marija ORCID: 0000-0001-9366-5113, Ruskin, Heather J. and Crane, Martin ORCID: 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
Abstract
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.
Metadata
Item Type: | Article (Published) |
---|---|
Refereed: | Yes |
Uncontrolled Keywords: | Complex systems; Controlled drug delivery; High-performance computing; Swellable devices; Probabilistic models |
Subjects: | Mathematics Mathematics > Stochastic analysis |
DCU Faculties and Centres: | UNSPECIFIED |
Publisher: | Elsevier |
Official URL: | http://dx.doi.org/doi:10.1016/j.jocs.2014.04.010 |
Copyright Information: | © 2014 Elsevier |
Use License: | This item is licensed under a Creative Commons Attribution-NonCommercial-Share Alike 3.0 License. View License |
ID Code: | 19947 |
Deposited On: | 19 Sep 2014 10:48 by Martin Crane . Last Modified 19 Nov 2021 11:42 |
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