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Enhancing large-scale docking simulation on heterogeneous systems: An MPI vs rCUDA study

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Enhancing large-scale docking simulation on heterogeneous systems: An MPI vs rCUDA study

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Imbernón, B.; Prades Gasulla, J.; Gimenez Canovas, D.; Cecilia, JM.; Silla Jiménez, F. (2018). Enhancing large-scale docking simulation on heterogeneous systems: An MPI vs rCUDA study. Future Generation Computer Systems. 79:26-37. https://doi.org/10.1016/j.future.2017.08.050

Por favor, use este identificador para citar o enlazar este ítem: http://hdl.handle.net/10251/143621

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Title: Enhancing large-scale docking simulation on heterogeneous systems: An MPI vs rCUDA study
Author:
UPV Unit: Universitat Politècnica de València. Departamento de Informática de Sistemas y Computadores - Departament d'Informàtica de Sistemes i Computadors
Universitat Politècnica de València. Departamento de Sistemas Informáticos y Computación - Departament de Sistemes Informàtics i Computació
Issued date:
Abstract:
[EN] Virtual Screening (VS) methods can considerably aid clinical research by predicting how ligands interact with pharmacological targets, thus accelerating the slow and critical process of finding new drugs. VS methods ...[+]
Subjects: Virtual screening , HPC , RCUDA , Metaheuristics , Heterogeneous computing
Copyrigths: Reconocimiento - No comercial - Sin obra derivada (by-nc-nd)
Source:
Future Generation Computer Systems. (issn: 0167-739X )
DOI: 10.1016/j.future.2017.08.050
Publisher:
Elsevier
Publisher version: https://doi.org/10.1016/j.future.2017.08.050
Thanks:
This work is jointly supported by the Fundacion Seneca (Agencia Regional de Ciencia y Tecnologia, Region de Murcia) under grant 18946/JLI/13, and by the Spanish MEC and European Commission FEDER under grants TIN2015-66972-C5-3-R ...[+]
Type: Artículo

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