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.

引用

页码：429 / 435

页数：7

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