首页> 外文期刊>European journal of pharmaceutical sciences >Application of graph theory: prediction of glycogen synthase kinase-3 beta inhibitory activity of thiadiazolidinones as potential drugs for the treatment of Alzheimer's disease.
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Application of graph theory: prediction of glycogen synthase kinase-3 beta inhibitory activity of thiadiazolidinones as potential drugs for the treatment of Alzheimer's disease.

机译:图论的应用:预测噻二唑烷酮的糖原合酶激酶-3β抑制活性作为治疗阿尔茨海默氏病的潜在药物。

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摘要

The relationship of Wiener's index, a distance-based topological descriptor; Zagreb group parameter, M(1), an adjacency-based topological descriptor and eccentric connectivity index,an adjacency-cum-distance based topological descriptor with the glycogen synthase kinase-3 beta inhibitory activity of thiadiazolidinones has been investigated. A training set comprising 28 analogues of substituted thiadiazolidinones was selected for the present investigations. The values of the Wiener's index, Zagreb group parameter, and eccentric connectivity index for each of 28 analogues comprising the data set were computed. Resulting data was analyzed and suitable models developed after identification of active ranges. Subsequently, biological activity was predicted for each analogue involved in the data set using these models, which was then compared with the reported glycogen synthase kinase-3 beta inhibitory activities. Accuracy of prediction was found to vary from a minimum of approximately 83% for model based on Zagreb group parameter to a maximum of approximately 87% for model based on Wiener's index.
机译:Wiener索引的关系,基于距离的拓扑描述符; Zagreb组参数M(1),基于邻接关系的拓扑描述符和偏心连接指数,具有噻二唑烷酮糖原合酶激酶-3β抑制活性的基于邻接关系和距离的拓扑描述符已得到研究。选择包含28个取代的噻二唑烷酮类似物的训练组用于本研究。计算构成该数据集的28个类似物各自的Wiener指数,Zagreb组参数和偏心连接指数的值。在确定有效范围后,分析所得数据并开发合适的模型。随后,使用这些模型预测了数据集中涉及的每个类似物的生物活性,然后将其与报道的糖原合酶激酶-3β抑制活性进行了比较。发现预测的准确性从基于Zagreb组参数的模型的最小大约83%到基于Wiener指数的模型的最大大约87%不等。

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