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The Journal of Supercomputing

Erschienen in:

16.01.2023

Improving drug discovery through parallelism

verfasst von: Jerónimo S. García, Savíns Puertas-Martín, Juana L. Redondo, Juan José Moreno, Pilar M. Ortigosa

Erschienen in: The Journal of Supercomputing | Ausgabe 9/2023

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Abstract

Compound identification in ligand-based virtual screening is limited by two key issues: the quality and the time needed to obtain predictions. In this sense, we designed OptiPharm, an algorithm that obtained excellent results in improving the sequential methods in the literature. In this work, we go a step further and propose its parallelization. Specifically, we propose a two-layer parallelization. Firstly, an automation of the molecule distribution process between the available nodes in a cluster, and secondly, a parallelization of the internal methods (initialization, reproduction, selection and optimization). This new software, called pOptiPharm, aims to improve the quality of predictions and reduce experimentation time. As the results show, the performance of the proposed methods is good. It can find better solutions than the sequential OptiPharm, all while reducing its computation time almost proportionally to the number of processing units considered.

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Titel: Improving drug discovery through parallelism
verfasst von: Jerónimo S. García
Savíns Puertas-Martín
Juana L. Redondo
Juan José Moreno
Pilar M. Ortigosa
Publikationsdatum: 16.01.2023
Verlag: Springer US
Erschienen in: The Journal of Supercomputing / Ausgabe 9/2023
Print ISSN: 0920-8542
Elektronische ISSN: 1573-0484
DOI: https://doi.org/10.1007/s11227-022-05014-0

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