摘要
易位体比较分子场(TopomerCoMFA)是一种快速、基于片段分析、可以用于预测官能团、优化生物活性或结构的3D-QSAR方法。采用TopomerCoMFA对20个姜黄素及其类似物进行三维定量构效关系研究,建立有效的TopomerCoMFA模型,其交叉验证相关系数q2=0.593,非交叉相关系数r2=0.995,表明该模型合理、可信,并具有良好的预测能力。
Three-dimensional quantitative structure-activity relationship of 20 curcuminoids and their analogue were studied by TopomerCoMFA. Efficient TopomerCoMFA model were established. The coefficient q2 of cross validation was 0.593, and the coefifcient r2 of non-cross validation was 0.995. It was showed that this model was reasonable and credible, and hadgood predictive ability.
出处
《化工技术与开发》
CAS
2014年第2期36-38,44,共4页
Technology & Development of Chemical Industry
