利用核磁共振光谱对生物活性分子进行计算建模。

Computational modeling of biologically active molecules using NMR spectra.

作者信息

Beger Richard D

机构信息

Division of Systems Toxicology, National Center for Toxicological Research, Food and Drug Administration, Jefferson, AR 72079, USA.

出版信息

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

DOI:10.1016/j.drudis.2006.03.014

PMID:16635805

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.

摘要

化合物的分子结构和核磁共振化学位移信息可以结合起来，形成强大的生物活性模型。核磁共振光谱数据和结构信息可以在类似于三维定量构效关系（3D-QSAR）方法的结构模板上结合，或者在光谱空间中独立定向结合。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。三维定量构效关系建模可用于估计化学毒性、环境污染物的风险评估以及药物先导化合物的鉴定。