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首页> 外文期刊>Medicinal chemistry >Bi- and multilinear PLS coupled to MIA-QSAR in the prediction of antifungal activities of some benzothiazole derivatives.
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Bi- and multilinear PLS coupled to MIA-QSAR in the prediction of antifungal activities of some benzothiazole derivatives.

机译：双线性和多线性PLS偶联MIA-QSAR预测某些苯并噻唑衍生物的抗真菌活性。

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摘要

The activities of a series of benzothiazole derivatives, some Candida albicans N-myristoyltransferase (Nmt) inhibitors, were modeled through MIA-QSAR (multivariate image analysis applied to quantitative structure-activity relationship) by using two different regression methods: N-PLS, applied to the three-way array, and PLS, applied to the unfolded array. Both models demonstrated excellent predictive ability, with results comparable to those obtained through 3D approaches. In order to compare the results obtained through MIA descriptors with the predictions of a classical 2D QSAR, some representative physicochemical descriptors were calculated and regressed against the experimental pIC50 values through multiple linear regression, demonstrating that MIA-QSAR was superior for this series of compounds.
机译：通过MIA-QSAR（应用于定量构效关系的多元图像分析），使用两种不同的回归方法，对一系列苯并噻唑衍生物（一些白色念珠菌N-肉豆蔻酰基转移酶（Nmt）抑制剂）的活性进行了建模。应用于三向阵列，并将PLS应用于展开的阵列。两种模型都具有出色的预测能力，其结果可与通过3D方法获得的结果相媲美。为了将通过MIA描述子获得的结果与经典2D QSAR的预测结果进行比较，计算了一些代表性的理化描述子，并通过多元线性回归将其与实验pIC50值进行了回归，证明MIA-QSAR在该系列化合物中更胜一筹。

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