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Molecular dynamics to enhance structure-based virtual screening on cathepsin B.

Mitja OgrizekSamo TurkSamo LesnikIzidor SosicMilan HodoscekBojana MirkovicJanko KosDusanka JanezicStanislav GobecJanez Konc
Published in: J. Comput. Aided Mol. Des. (2015)
Keyphrases
  • molecular dynamics
  • high performance computing
  • database systems
  • data analysis
  • active learning
  • knn
  • graphical models
  • high throughput