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Accelerating Virtual High-Throughput Ligand Docking: current technology and case study on a petascale supercomputer
In this paper we give the current state of high-throughput virtual screening. We describe a case study of using a task-parallel MPI (Message Passing Interface) version of Autodock4 [1], [2] to run a virtual high-throughput screen of one-million compounds on the Jaguar Cray XK6 Supercomputer at Oak R...
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| Main Authors: | , , , , |
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| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
2013
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| Assuntos: | |
| Acesso em linha: | https://ncbi.nlm.nih.gov/pmc/articles/PMC3979631/ https://ncbi.nlm.nih.gov/pubmed/24729746 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1002/cpe.3070 |
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