| 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 |
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| 引用本文： | 霍金旭,张卓勇,相玉红,肖爱婧. 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[J]. 化学研究与应用, 2009, 21(5) |
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| 作者姓名： | 霍金旭 张卓勇 相玉红 肖爱婧 |
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| 作者单位： | 首都师范大学化学系,北京,100037;首都师范大学化学系,北京,100037;首都师范大学化学系,北京,100037;首都师范大学化学系,北京,100037 |
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| 基金项目： | 北京市教育委员会科技发展计划 |
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| 摘 要： | 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.
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| 关 键 词： | 定量构效关系 分子全息 抑制剂 磷酸二酯酶4 |
HQSAR study of a series of 5,6-dihydro-(9H)-pyrazolo[3,4-c]-1,2,4-triazolopyridine inhibitors |
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| HUO Jin-xu,ZHANG Zhuo-yong,XIANG Yu-hong,XIAO Ai-jing. HQSAR study of a series of 5,6-dihydro-(9H)-pyrazolo[3,4-c]-1,2,4-triazolopyridine inhibitors[J]. Chemical Research and Application, 2009, 21(5) |
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| Authors: | HUO Jin-xu ZHANG Zhuo-yong XIANG Yu-hong XIAO Ai-jing |
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| Affiliation: | Department of Chemistry;Capital Normal University;Beijing 100037;China |
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| Abstract: | To study the relationship between the bioactivity and structure of a series of 5,6-dihydro-(9H)-pyrazolo[3,4-c]-1,2,4-triazolopyridine 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 q2 and the non cross-validated r2 were 0.628 and 0.930,respectively,and the stan... |
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| Keywords: | HQSAR hologram inhibitors PDE4 |
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