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The importance of protonation and tautomerization in relative binding affinity prediction: a comparison of AMBER TI and Schrödinger FEP.

Yuan HuBrad SherborneTai-Sung LeeDavid A. CaseDarrin M. YorkZhuyan Guo
Published in: J. Comput. Aided Mol. Des. (2016)
Keyphrases
  • distance transform
  • hamilton jacobi
  • heat equation
  • prediction accuracy
  • prediction model
  • prediction algorithm
  • wave equation
  • real time
  • evolutionary algorithm
  • prediction error
  • digital signal processor