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Energy-based tuning of metaheuristics for molecular docking on multi-GPUs
Pérez-Serrano, Jesús; Imbernón, Baldomero; Cecilia, José María; Ujaldon-Martínez, Manuel (Wiley, 2018-09)Virtual Screening (VS) methods simulate molecular interactions in silico to look for the best chemical compound that interacts with a given molecular target. VS is becoming increasingly popular to accelerate the drug ...