5,6-二氢-(9H)-吡唑[3,4-c]-1,2,4-三唑[4,3-a]吡啶类抑制剂的HQSAR研究

HQSAR study of a series of 5,6-dihydro-(9H)-pyrazolo[3,4-c]-1,2,4-triazolopyridine inhibitors

应用分子全息定量构效关系(HQSAR)分析方法,以5,6-二氢-(9H)-吡唑[3,4-c]-1,2,4-三唑[4,3-a]吡啶类抑制剂为研究对象,建立了一组对磷酸二酯酶4有抑制活性的化合物HQSAR模型,分析化合物活性与分子结构之间的关系。探讨了分子全息长度、分子碎片大小以及碎片区分参数对模型质量的影响。最优模型的交叉验证相关系数q2=0.628,非交叉验证相关系数r2=0.930,标准偏差SE=0.277。该模型具有较好的预测能力,对该类化合物性质的预测及进一步合成工作有指导意义。

To study the relationship between the bioactivity and structure of a series of 5,6-dihydro- （9H）-pyrazolo[ 3,4-c ]-1,2,4- triazolo [ 4,3-a] pyridine inhibitors, a model were established by using hologram quantitative structure-activity relationship（HQSAR） method. The influence of hologram length, fragment size and distinction parameters on the quality of HQSAR model were considered. The best HQSAR model showed that the cross-validated coefficient q2and the non cross-validated r2 were 0. 628 and 0. 930, respectively, and the standard deviation SE was 0. 277. The model not only can well predict the biological activity, but also lead to insight into the further design of highly active compounds.