Computational drug discovery: hydration behavior of de novo designed pharmaceuticals

Research output: Contribution to journalArticle

Abstract

We report on an accurate computational method to calculate hydration free energies - a key property in predicting the pharmacokinetics of novel pharmaceutical molecules.
Original languageEnglish
Pages (from-to)2-4
Number of pages3
JournalG.I.T. Laboratory Journal Europe
Publication statusPublished - Nov 2010

Keywords

  • solvation
  • integral
  • equation
  • theory
  • rism
  • pharmaceutical care
  • adme
  • admet
  • pharmacokinetics
  • pharmacology
  • industry

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