Computational modeling of biologically active molecules using NMR spectra.
Computational modeling of biologically active molecules using NMR spectra.
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DOI：
10.1016/j.drudis.2006.03.014
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发表时间：
2006-05
影响因子：
7.4
通讯作者：
R. Beger
中科院分区：
文献类型：
--
作者：
R. Beger
化合物的分子结构和 NMR 化学位移信息可以结合起来形成强大的生物活性模型。 NMR 光谱数据和结构信息可以在类似于 3D-QSAR 方法或光谱空间中独立方向的结构模板上组合。令人惊讶的是，基于结构模板构建的定量光谱数据-活性关系（QSDAR）模型不如在光谱空间中构建的多维 QSDAR 模型。 3D-QSDAR 建模可用于估计化学毒性、环境污染物风险评估和药物先导化合物识别。
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.