Computational modeling of biologically active molecules using NMR spectra

Drug Discovery Today
Richard D Beger

Abstract

The molecular structure and NMR chemical shift information of a compound can be combined to form powerful models of biological activity. NMR spectral data and structure information can be combined on a structural template analogous to 3D-QSAR methodology or orientation independently in spectral space. Surprisingly, quantitative spectrometric data-activity relationship (QSDAR) models built on structure templates are inferior to multi-dimensional QSDAR models built in spectral space. 3D-QSDAR modeling could be useful for estimating chemical toxicity, risk assessment of environmental contaminants and drug lead-compound identifications.

References

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Citations

Jun 12, 2012·Journal of Chemical Information and Modeling·Svetoslav H SlavovRichard D Beger
Mar 29, 2011·Chemical Reviews·Rajeshwar P Verma, Corwin Hansch

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