Computational modeling of biologically active molecules using NMR spectra

Richard D Beger

doi:10.1016/j.drudis.2006.03.014

Computational modeling of biologically active molecules using NMR spectra

Drug Discov Today. 2006 May;11(9-10):429-35. doi: 10.1016/j.drudis.2006.03.014.

Author

Richard D Beger¹

Affiliation

¹ Division of Systems Toxicology, National Center for Toxicological Research, Food and Drug Administration, Jefferson, AR 72079, USA. richard.beger@fda.hhs.gov

PMID: 16635805
DOI: 10.1016/j.drudis.2006.03.014

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.

Publication types

Review

MeSH terms

Anti-Bacterial Agents / chemistry
Anti-Bacterial Agents / pharmacology
Binding Sites
Carbon Isotopes
Cephalosporins / chemistry
Cephalosporins / pharmacology
Computational Biology* / methods
Drug Design
Estradiol / analogs & derivatives
Estradiol / chemistry
Magnetic Resonance Spectroscopy*
Models, Molecular*
Molecular Structure
Pharmaceutical Preparations / chemistry*
Protein Conformation
Proteins / chemistry
Quantitative Structure-Activity Relationship

Substances

Anti-Bacterial Agents
Carbon Isotopes
Cephalosporins
Pharmaceutical Preparations
Proteins
Estradiol