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Enhancing the Parallelization of Non-bonded Interactions Kernel for Virtual Screening on GPUs.
Baldomero Imbernon
Antonio Llanes
Jorge Peña-García
José L. Abellán
Horacio Pérez Sánchez
José M. Cecilia
Published in:
IWBBIO (2) (2015)
Keyphrases
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virtual screening
parallel processing
drug discovery
chemical structures
multi core systems
kernel function
kernel methods
similarity searching
high throughput
database
nearest neighbor
binding sites
scoring function