Large-scale virtual screening on public cloud resources with Apache Spark

BACKGROUND: Structure-based virtual screening is an in-silico method to screen a target receptor against a virtual molecular library. Applying docking-based screening to large molecular libraries can be computationally expensive, however it constitutes a trivially parallelizable task. Most of the av...

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Bibliografiske detaljer
Udgivet i:J Cheminform
Main Authors: Capuccini, Marco, Ahmed, Laeeq, Schaal, Wesley, Laure, Erwin, Spjuth, Ola
Format: Artigo
Sprog:Inglês
Udgivet: Springer International Publishing 2017
Fag:
Methodology
Online adgang:https://ncbi.nlm.nih.gov/pmc/articles/PMC5339264/
https://ncbi.nlm.nih.gov/pubmed/28316653
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1186/s13321-017-0204-4
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