摘要
In this study, three-dimensional quantitative structure-activity relationship（3D-QSAR） was studied for the antiplasmodial activity of a series of novel indoleamide derivatives by comparative molecular field analysis（CoMFA） and comparative molecular similarity indices analysis（Co MSIA）. 3D-QSAR model was established by a training set of 20 compounds and was externally validated by a test set of 4 compounds. The best prediction（Q2 = 0.593 and 0.527, R2 = 0.990 and 0.953, r（pred）2 = 0.967 and 0.962 for CoMFA and CoMSIA） was obtained according to CoMFA and CoMSIA. Those parameters indicated the model was reliable and predictable. We designed several molecules with high activities according to the contour maps produced by the CoMFA and CoMSIA models.
In this study, three-dimensional quantitative structure-activity relationship（3D-QSAR） was studied for the antiplasmodial activity of a series of novel indoleamide derivatives by comparative molecular field analysis（CoMFA） and comparative molecular similarity indices analysis（Co MSIA）. 3D-QSAR model was established by a training set of 20 compounds and was externally validated by a test set of 4 compounds. The best prediction（Q2 = 0.593 and 0.527, R2 = 0.990 and 0.953, r（pred）2 = 0.967 and 0.962 for CoMFA and CoMSIA） was obtained according to CoMFA and CoMSIA. Those parameters indicated the model was reliable and predictable. We designed several molecules with high activities according to the contour maps produced by the CoMFA and CoMSIA models.
基金
supported by the Shanghai leading talent projects
pharmacology laboratory in China state institute of pharmaceutical industry
