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 language | English |
---|---|
Pages (from-to) | 487-494 |
Number of pages | 8 |
Journal | Journal of Chemical Information and Modeling |
Volume | 46 |
Issue number | 2 |
DOIs | |
Publication status | Published - 2006 |
Externally published | Yes |
Event | 7th International Conference on Chemical Structures - Noordwijkerhout, Netherlands Duration: 5 Jun 2005 → 9 Jun 2005 |
Keywords
- MOLECULAR-FIELD ANALYSIS
- POLYCHLORINATED DIBENZODIOXINS
- SPECTROMETRIC DATA
- BIPHENYLS BINDING
- ORGANIC-COMPOUNDS
- STEROID-BINDING
- MODELS
- PREDICTION
- QSAR
- DIBENZOFURANS