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A Way to Increase the Prediction Quality for the Large Set of Molecular Graphs by Using the k-NN Classifier

机译:使用k-NN分类器提高大型分子图预测质量的方法

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摘要

A way to solve the QSAR problem (Quantitative Structure–Activity Relationship) by selecting the molecular graph descriptors using the k-NN classifier is presented. The predictive models by using the search and without it are generated and compared, and the results of comparison are presented. The stability of the discriminant function quality of generation is tested by using the test sample.
机译:提出了一种通过使用k-NN分类器选择分子图描述符来解决QSAR问题(定量结构与活性关系)的方法。生成并比较了使用搜索和不使用搜索的预测模型,并提供了比较结果。通过使用测试样本来测试判别函数生成质量的稳定性。

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