On the use of H-1 and C-13 1D NMR spectra as QSPR descriptors

EL Willighagen, HMGW Denissen, R Wehrens, LMC Buydens*

*Corresponding author for this work

Research output: Contribution to journalArticleAcademicpeer-review

Original languageEnglish
Pages (from-to)487-494
Number of pages8
JournalJournal of Chemical Information and Modeling
Volume46
Issue number2
DOIs
Publication statusPublished - 2006
Externally publishedYes
Event7th International Conference on Chemical Structures - Noordwijkerhout, Netherlands
Duration: 5 Jun 20059 Jun 2005

Keywords

  • MOLECULAR-FIELD ANALYSIS
  • POLYCHLORINATED DIBENZODIOXINS
  • SPECTROMETRIC DATA
  • BIPHENYLS BINDING
  • ORGANIC-COMPOUNDS
  • STEROID-BINDING
  • MODELS
  • PREDICTION
  • QSAR
  • DIBENZOFURANS

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