Evaluation of the performance of 3D virtual screening protocols: RMSD comparisons, enrichment assessments, and decoy selection - What can we learn from earlier mistakes?

Johannes Kirchmair, Patrick Markt, Simona Distinto, Gerhard Wolber, Thierry Langer

Publications: Contribution to journalArticlePeer Reviewed

Original languageEnglish
Pages (from-to)213-228
Number of pages16
JournalJournal of Computer-Aided Molecular Design
Volume22
Issue number3-4
DOIs
Publication statusPublished - Mar 2008
Externally publishedYes

Austrian Fields of Science 2012

  • 301207 Pharmaceutical chemistry

Keywords

  • virtual screening
  • evaluation of computational methods
  • pharmacophore modeling
  • protein-ligand docking
  • enrichment descriptors
  • decoy selection
  • virtual library design
  • tautomerism
  • RMSD
  • PROTEIN-LIGAND DOCKING
  • HIGH-THROUGHPUT DOCKING
  • INCREMENTAL CONSTRUCTION ALGORITHM
  • AUTOMATED MOLECULAR DOCKING
  • LIBRARY DESIGN
  • DRUG DESIGN
  • PHARMACOPHORE MODELS
  • CHEMICAL SIMILARITY
  • GENETIC ALGORITHM
  • SCORING FUNCTIONS

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