Ghavami Raoof, Najafi Amir, Sajadi Mohammad, Djannaty Farhad
Department of Chemistry, Faculty of Science, University of Kurdistan, Sanandaj, Iran.
J Mol Graph Model. 2008 Sep;27(2):105-15. doi: 10.1016/j.jmgm.2008.03.004. Epub 2008 Mar 25.
In order to accurately simulate (13)C NMR spectra of hydroxy, polyhydroxy and methoxy substituted flavonoid a quantitative structure-property relationship (QSPR) model, relating atom-based calculated descriptors to (13)C NMR chemical shifts (ppm, TMS=0), is developed. A dataset consisting of 50 flavonoid derivatives was employed for the present analysis. A set of 417 topological, geometrical, and electronic descriptors representing various structural characteristics was calculated and separate multilinear QSPR models were developed between each carbon atom of flavonoid and the calculated descriptors. Genetic algorithm (GA) and multiple linear regression analysis (MLRA) were used to select the descriptors and to generate the correlation models. Analysis of the results revealed a correlation coefficient and root mean square error (RMSE) of 0.994 and 2.53ppm, respectively, for the prediction set.
为了准确模拟羟基、多羟基和甲氧基取代黄酮类化合物的¹³C NMR光谱，建立了一种定量结构-性质关系（QSPR）模型，该模型将基于原子计算的描述符与¹³C NMR化学位移（ppm，TMS = 0）相关联。本分析采用了由50种黄酮类衍生物组成的数据集。计算了一组代表各种结构特征的417个拓扑、几何和电子描述符，并在黄酮类化合物的每个碳原子与计算出的描述符之间建立了单独的多线性QSPR模型。使用遗传算法（GA）和多元线性回归分析（MLRA）来选择描述符并生成相关模型。结果分析表明，预测集的相关系数和均方根误差（RMSE）分别为0.994和2.53ppm。
