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

Marco CapucciniLaeeq AhmedWesley SchaalErwin LaureOla Spjuth
Published in: J. Cheminformatics (2017)
Keyphrases
  • virtual screening
  • chemical structures
  • map reduce
  • drug discovery
  • cloud computing
  • similarity searching
  • real world
  • high throughput
  • data sets
  • metadata
  • graphical models
  • binding sites
  • scoring function