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首页> 外文期刊>European Journal of Medicinal Chemistry: Chimie Therapeutique >Validated QSAR analysis of some diaryl substituted pyrazoles as CCR2 inhibitors by various linear and nonlinear multivariate chemometrics methods.
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Validated QSAR analysis of some diaryl substituted pyrazoles as CCR2 inhibitors by various linear and nonlinear multivariate chemometrics methods.

机译：通过各种线性和非线性多元化学计量学方法验证了一些二芳基取代吡唑作为CCR2抑制剂的QSAR分析。

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摘要

Quantitative relationships between structures of 26 diaryl substituted pyrazoles as CCR2 inhibitors and their activities were investigated by four linear and nonlinear methods namely MLR, PLS, GRNN and LS-SVM. The obtained models were able to describe about 83%, 87%, 86%, and 0.91% of the variance in the experimental activity of molecules in training set, respectively. The accuracy and predictability of the proposed models were illustrated using various evaluation techniques. Some of them were: cross-validation, validation through an external test set, and Y-randomization. Furthermore, various criteria suggested by Tropsha and Roy were applied for evaluation of predictability of developed models. A comparison between the four different developed methods indicates that LS-SVM can be preferred as supreme model.
机译：通过MLR，PLS，GRNN和LS-SVM这四种线性和非线性方法研究了26种二芳基取代吡唑作为CCR2抑制剂的结构与它们的活性之间的定量关系。所获得的模型能够分别描述训练集中分子实验活性的约83％，87％，86％和0.91％的变化。使用各种评估技术说明了所提出模型的准确性和可预测性。其中一些是：交叉验证，通过外部测试集进行验证以及Y随机化。此外，Tropsha和Roy建议的各种标准被用于评估已开发模型的可预测性。四种不同开发方法之间的比较表明，LS-SVM可作为首选模型。

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