Abstract
The ligand-protein molecular docking is an unsolved problem in Bioinformatics consisting in determining the way in which two such molecules bind in nature, depending on their structure and interaction. The solution of this problem is one of the core aims of Bioinformatics and the basis for the rational drug design process. Through the use of evolutionary and parallelization techniques, a new approach is presented, consisting of a threaded implementation of an island model genetic algorithm. The results show a mixed outcome, with an aided search version achieving quick and accurate predictions, while the more ambitious free search proposal still does not produce acceptable results. Additional advantages of the software obtained are cross-platform nature, reasonable performance on average consumer hardware and ease of use.
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Espinosa-Galindo, D., Fernández-Flores, J.A., Almanza-Román, I.A., Palma-Orozco, R., Rosas-Trigueros, J.L. (2017). A Parallel Evolutionary Approach to the Molecular Docking Problem. In: Barrios Hernández, C., Gitler, I., Klapp, J. (eds) High Performance Computing. CARLA 2016. Communications in Computer and Information Science, vol 697. Springer, Cham. https://doi.org/10.1007/978-3-319-57972-6_19
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DOI: https://doi.org/10.1007/978-3-319-57972-6_19
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