Michelle Bitencourt and Matheus P. Freitas Pages 79 - 86 ( 8 )
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.
MIA-QSAR, Candida albicans, benzothiazoles, PLS, N-PLS
Departamento de Quimica, Universidade Federal de Lavras–UFLA, Caixa Postal 3037, 37200-000 Lavras, MG, Brazil.