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首页> 外文期刊>European Journal of Medicinal Chemistry: Chimie Therapeutique >QSAR analysis of diaryl COX-2 inhibitors: comparison of feature selection and train-test data selection methods.
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QSAR analysis of diaryl COX-2 inhibitors: comparison of feature selection and train-test data selection methods.

机译：二芳基COX-2抑制剂的QSAR分析：特征选择和训练数据选择方法的比较。

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摘要

QSAR analyses were performed on a series of trans-stilbenoid diaryl compounds for modeling their COX-2 inhibitory activities. The multivariate regression equations were developed with the selected independent variables using various feature selection methods. In addition, model training was done using different test-train data selection methods. The applicability of each variable and the test-train selection methods was investigated through the type and number of the selected significant descriptors as well as the statistical criteria of the developed model for each pair of feature and test-train selection methods. The goodness of fit and the statistical significance of 15 developed equations were evaluated using the correlation coefficient (R), the variance ratio (F), and the standard error of estimate (S.E.). The models were validated using the leave many out and the leave one out cross-validation methods. The mean percentage deviation (MPD(+/-SD)) was used as an accuracy criterion for checking the predicted activities. It was found that the developed models could predict the COX-2 and COX-1 inhibitory activities as well as the COX-2/COX-1 selectivity ratios producing the MPD values of 1.6(+/-0.8)%, 7.7(+/-5.6)%, and 16.9(+/-9.6)%, respectively.
机译：对一系列反式类胡萝卜素二芳基化合物进行QSAR分析，以模拟其COX-2抑制活性。使用各种特征选择方法，使用选定的独立变量开发多元回归方程。此外，使用不同的测试训练数据选择方法进行了模型训练。通过选择的重要描述符的类型和数量，以及针对每对特征和测试列选择方法的已开发模型的统计标准，研究了每个变量和测试列选择方法的适用性。使用相关系数（R），方差比（F）和估计的标准误差（S.E.）评估了15个已开发方程的拟合优度和统计显着性。使用留多出和留一出交叉验证方法对模型进行验证。平均百分比偏差（MPD（+/- SD））用作检查预测活动的准确性标准。发现所开发的模型可以预测COX-2和COX-1的抑制活性以及COX-2 / COX-1的选择性比率，其MPD值分别为1.6（+/- 0.8）％，7.7（+ / -5.6）％和16.9（+/- 9.6）％。

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