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Medicinal Chemistry


ISSN (Print): 1573-4064
ISSN (Online): 1875-6638

Bi- and Multilinear PLS Coupled to MIA-QSAR in the Prediction of Antifungal Activities of Some Benzothiazole Derivatives

Author(s): Michelle Bitencourt and Matheus P. Freitas

Volume 5, Issue 1, 2009

Page: [79 - 86] Pages: 8

DOI: 10.2174/157340609787049208

Price: $65


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

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