Comparing pharmacophore models derived from crystal structures and from molecular dynamics simulations

Marcus Wieder, Ugo Perricone, Thomas Seidel (Corresponding author), Stefan Boresch, Thierry Langer

Publications: Contribution to journalArticlePeer Reviewed

Original languageEnglish
Pages (from-to)553-563
Number of pages11
JournalMonatshefte für Chemie
Volume147
Issue number3
DOIs
Publication statusPublished - Mar 2016

Austrian Fields of Science 2012

  • 106005 Bioinformatics
  • 301207 Pharmaceutical chemistry

Keywords

  • Pharmacophore modelling
  • Molecular dynamics
  • Molecular modelling
  • Computational chemistry
  • GENERAL FORCE-FIELD
  • PROTEIN-STRUCTURE
  • DRUG DISCOVERY
  • DOCKING
  • CHARMM
  • LIGANDS
  • BINDING
  • DESIGN
  • HSP90
  • RECOMMENDATIONS

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