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

15 Citations (Web of Science)

Abstract

Recently, 1D NMR and IR spectra have been proposed as descriptors containing 3D information. And, as such, said to be suitable for making QSAR and QSPR models where 3D molecular geometries matter, for example, in binding affinities. This paper presents a study on the predictive power of ID NMR spectra-based QSPR models using simulated proton and carbon I D NMR spectra. It shows that the spectra-based models are outperformed by models based on theoretical molecular descriptors and that spectra-based models are not easy to interpret. We therefore conclude that the use of such NMR spectra offers no added value.

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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