距离比较法(DISCO)构建ALS抑制剂药效团模型

Using DISCO Method to Build Pharmacophore Model of ALS Inhibitors

在乙酰乳酸合成酶 (ALS)三维结构未知的情况下 ,利用距离比较法 (DISCO) ,将 10个结构特征具有代表性的ALS抑制剂的分子构象进行叠合 ,建立了可能的药效团模型 ,并初步验证了模型的可靠性 .

In this paper, ten typical acetolactate synthase (AILS) inhibitors were superimposed to fit with their most favorite conformation to build ALS Inhibitors' 3D-pharmacophore model by using distance-comparisons (DISCO) method without the previous knowledge of the three-dimensional structures of ALS.