【摘要】 用柔性原子受体模型方法对一系列嘧啶类衍生物酪氨酸激酶抑制剂进行了 3D QSAR研究,建立了相关性很好的模型,这些模型对测试集中化合物活性的预测结果表明其具有较强的预测能力.柔性原子受体模型方法还给出了虚拟的受体模型,表明了受体和配体之间可能的相互作用,包括两个氢键相互作用、一个疏水作用和一个硫 -芳香相互作用,这与Novartis的药效团模型非常一致更多还原

【Abstract】 A set of pyrimidine derivatives, tyrosine kinase inhibitors were investigated by using flexible atom receptor model. 3D-QSAR models were built with high correlation coefficients. The prediction results of these models on the biological activity of compounds in the test set show that they have high predictability. The flexible atom receptor model also gives the pseudo receptor model, which indicates possible interactions between the receptor and the ligands. The possible interactions include two hydrogen bonds,one hydrophobic interaction and one sulfur-aromatic interaction, which is highly accordant with the Novartis pharmacophore model.更多还原