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Reranking Docking Poses Using Molecular Simulations and Approximate Free Energy Methods.

G. LauroNoelia FerruzSimone FulleMatt J. HarveyPaul W. FinnGianni De Fabritiis
Published in: J. Chem. Inf. Model. (2014)
Keyphrases
  • free energy
  • three dimensional
  • probabilistic model
  • markov random field
  • self organizing maps