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A Robust Force Field Based Method for Calculating Conformational Energies of Charged Drug-Like Molecules.

Jacob PoehlsgaardKasper HarpsøeFlemming Steen JørgensenLars Olsen
Published in: J. Chem. Inf. Model. (2012)
Keyphrases
  • energy function
  • fully automatic
  • image analysis
  • mutual information
  • graph cuts
  • similarity measure
  • parameter estimation
  • segmentation method
  • prior information
  • improved algorithm
  • diffusion process