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Virtual Screening of PRK1 Inhibitors: Ensemble Docking, Rescoring Using Binding Free Energy Calculation and QSAR Model Development.

Inna SlynkoMichael ScharfeTobias RumpfJulia EibEric MetzgerRoland SchüleManfred JungWolfgang Sippl
Published in: J. Chem. Inf. Model. (2014)
Keyphrases
  • neural network
  • dynamic programming
  • data mining
  • prior knowledge
  • least squares
  • em algorithm