摘要
应用分子相似性方法研究药物的反相色谱定量结构 色谱保留关系 (QSRR)。在全面考察药物的分子结构参数的基础上 ,采用分子相似性计算方法 ,将化合物结构信息变量转换为相似系数变量 ,并结合人工神经网络技术 ,对 16 2种药物进行反相色谱定量结构与色谱保留关系的研究。成功地应用分子相似性方法实现了对容量因子这一色谱保留参数的预测 ,建立了物理意义明确、预测能力较强的分子结构参数与反相色谱流动相溶剂强度和容量因子之间的定量关系模型 ,实验验证的结果也比较理想。检验集样本的文献实验值与预测值的相关系数为 0 996 ,剩余标准差为 0 2 44 (n =18) ;预示集样本的验证实验值与预测值的相关系数为 0 992 ,剩余标准差为 0 131(n =7) ,表明分子相似性方法可较满意地用于药物的反相色谱QSRR的研究。
Molecular similarity method was applied to the study of quantitative structure retention relationship (QSRR) for reversed phase high performance liquid chromatography (RP HPLC) analysis of drugs Based on a thorough and systematic study on the molecular structures of 162 drugs, molecular similarity method, which transformed molecular structure parameters to similarity variables, combined with artificial neural network for the study of QSRR for RP HPLC The good relationship module reflecting molecular structure, solvent strength and capacity factor was established. Molecular similarity method was successfully used to predict capacity factors ( k ′), and the validation results of 7 drugs were satisfactory The correlation coefficient of test samples was 0 996, and the residual standard error was 0 244( n =18). The correlation coefficient of validation samples was 0 992, and the residual standard error was 0 131( n =7) The application of molecular similarity method in the study of QSRR for RP HPLC of drugs is satisfactory.
出处
《色谱》
CAS
CSCD
北大核心
2001年第5期427-432,共6页
Chinese Journal of Chromatography
基金
国家自然科学基金资助项目 (批准号 :2 9775 0 3 3 )
