Abstract
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.
Keywords: MIA-QSAR, Candida albicans, benzothiazoles, PLS, N-PLS
Medicinal Chemistry
Title: Bi- and Multilinear PLS Coupled to MIA-QSAR in the Prediction of Antifungal Activities of Some Benzothiazole Derivatives
Volume: 5 Issue: 1
Author(s): Michelle Bitencourt and Matheus P. Freitas
Affiliation:
Keywords: MIA-QSAR, Candida albicans, benzothiazoles, PLS, N-PLS
Abstract: 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.
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Cite this article as:
Bitencourt Michelle and Freitas P. Matheus, Bi- and Multilinear PLS Coupled to MIA-QSAR in the Prediction of Antifungal Activities of Some Benzothiazole Derivatives, Medicinal Chemistry 2009; 5 (1) . https://dx.doi.org/10.2174/157340609787049208
DOI https://dx.doi.org/10.2174/157340609787049208 |
Print ISSN 1573-4064 |
Publisher Name Bentham Science Publisher |
Online ISSN 1875-6638 |
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