Computational modeling of biologically active molecules using NMR spectra

被引：8
|
作者：
Beger, Richard D. [1 ]
机构：
[1] US FDA, Div Syst Toxicol, Natl Ctr Toxicol Res, Jefferson, AR 72076 USA
来源：
DRUG DISCOVERY TODAY | 2006年 / 11卷 / 9-10期
关键词：
D O I：
10.1016/j.drudis.2006.03.014
中图分类号：
R9 [药学];
学科分类号：
1007 ;
摘要：
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.
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页码：429 / 435
页数：7
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