Structure-Activity Relationships and Quantitative Structure-Activity Relationships Modeling of Some 3-(aryl)-N-(aryl)-1,2,4-Oxadiazol-5-Amine Derivatives as Anti-Proliferative Agents

Belaidi Salah; Kerassa Aicha; Lanez Touhami; Cinar Mehmet

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Structure-Activity Relationships and Quantitative Structure-Activity Relationships Modeling of Some 3-(aryl)-N-(aryl)-1,2,4-Oxadiazol-5-Amine Derivatives as Anti-Proliferative Agents

机译：某些3-（芳基）-N-（芳基）-1,2,4-恶二唑-5-胺衍生物作为抗增殖剂的结构活性关系和定量结构活性关系建模

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Quantitative structure activity relationship studies were performed on a series of 3-(aryl)-N-(aryl)-1,2,4-oxadiazol-5-amines as anti-proliferative agents, multiple linear regression analysis was performed to derive quantitative structure activity relationship models which were further evaluated internally for the prediction of activity. The developed models were cross-validated by the 'leave one out' technique as well as by the calculation of statistical parameters. The best QSAR model i.e., model-2 (R-2 = 0, 906, Fischer's test value F = 12, 066) has acceptable statistical quality and predictive potential as indicated by the value of cross validated squared correlation coefficient (q(2) = 0.907). The present investigation indicates the importance of the quantum chemical descriptors, constitutional descriptors and hydrophobicity to study the anti-proliferative activity.

机译：对一系列3-（芳基）-N-（芳基）-1,2,4-恶二唑-5-胺作为抗增殖剂进行了定量结构活性关系研究，进行了多元线性回归分析以得出定量结构活动关系模型，可在内部进一步评估活动预测模型。所开发的模型通过“留一法”技术以及统计参数的计算进行了交叉验证。最佳QSAR模型即模型2（R-2 = 0，906，菲舍尔检验值F = 12，066）具有可接受的统计质量和预测潜力，如交叉验证平方的相关系数（q（2） = 0.907）。本研究表明量子化学描述符，构造描述符和疏水性对研究抗增殖活性的重要性。

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《Journal of computational and theoretical nanoscience》 |2015年第9期|共7页
作者
Belaidi Salah; Kerassa Aicha; Lanez Touhami; Cinar Mehmet;
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正文语种 eng
中图分类薄膜技术;
关键词
QSAR Model; MLR; Anti-Proliferative Activity; 1; 2; 4-Oxadiazole-5-Amine;

机译：QSAR模型;MLR;抗增殖活性;1;2;4-恶二唑-5-胺;

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机译：某些3-（芳基）-N-（芳基）-1,2,4-恶二唑-5-胺衍生物作为抗增殖剂的结构活性关系和定量结构活性关系建模
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Structure-Activity Relationships and Quantitative Structure-Activity Relationships Modeling of Some 3-(aryl)-N-(aryl)-1,2,4-Oxadiazol-5-Amine Derivatives as Anti-Proliferative Agents

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