SAR-Guided Scoring Function and Mutational Validation Reveal the Binding Mode of CGS-8216 at the α1+/γ2- Benzodiazepine Site

David C B Siebert, Marcus Wieder, Lydia Schlener, Petra Scholze, Stefan Boresch, Thierry Langer, Michael Schnürch, Marko D Mihovilovic, Lars Richter, Margot Ernst, Gerhard Ecker

Publications: Contribution to journalArticlePeer Reviewed

Original languageEnglish
Pages (from-to)1682-1696
Number of pages15
JournalJournal of Chemical Information and Modeling
Volume58
Issue number8
DOIs
Publication statusPublished - 27 Aug 2018

Austrian Fields of Science 2012

  • 301207 Pharmaceutical chemistry
  • 102009 Computer simulation

Keywords

  • AFFINITY
  • AMINOBUTYRIC ACID(A) RECEPTORS
  • BENZODIAZEPINE-RECEPTOR LIGANDS
  • DRUG DESIGN
  • DYNAMICS
  • FORCE-FIELD
  • FREE-ENERGY
  • MOLECULAR DOCKING
  • SOFTWARE NEWS
  • TARGET

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