title: Computational modeling of biologically active molecules using NMR spectra.
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.
authors.affiliation: Division of Systems Toxicology, National Center for Toxicological Research, Food and Drug Administration, Jefferson, AR 72079, USA. richard.beger@fda.hhs.gov
authors.forename: Richard D
authors.initials: RD
authors.lastname: Beger
mesh_terms: D000900:Anti-Bacterial Agents / Q000737:chemistry / Q000494:pharmacology; D001665:Binding Sites; D002247:Carbon Isotopes; D002511:Cephalosporins / Q000737:chemistry / Q000494:pharmacology; D019295:Computational Biology / Q000379:methods; D015195:Drug Design; D004958:Estradiol / Q000031:analogs & derivatives / Q000737:chemistry; D009682:Magnetic Resonance Spectroscopy; D008958:Models, Molecular; D015394:Molecular Structure; D004364:Pharmaceutical Preparations / Q000737:chemistry*; D011487:Protein Conformation; D011506:Proteins / Q000737:chemistry; D021281:Quantitative Structure-Activity Relationship
chemical_list: D000900:Anti-Bacterial Agents; D002247:Carbon Isotopes; D002511:Cephalosporins; D004364:Pharmaceutical Preparations; D011506:Proteins; D004958:Estradiol