A new, fully validated and interpreted quantitative structure-activity relationship model of p-aminosalicylic acid derivatives as neuraminidase inhibitors

作者：Hartmman Ana Paula; Jornada Daniela Hartmman; de Melo Eduardo Borges^*

来源：Chemical Papers, 2013, 67(5): 556-567.

DOI：10.2478/s11696-013-0321-0

• QSAR
• H1N1
• OPS
• PLS
• model validation
• mechanistic interpretation

A multivariate QSAR study with a set of 34 p-aminosalicylic acid derivatives, described as neuraminidase inhibitors of the H1N1 viruses, is presented in this work. The variable selection was performed with the Ordered Predictors Selection (OPS) algorithm and the model was built with the Partial Least Squares (PLS) regression method. Leave-N-out cross-validation and y-randomization tests showed that the model was robust and free from chance correlation. The external predictive ability was superior to the 3D-QSAR model previously published. Moreover, it was possible to perform a mechanistic interpretation, where the descriptors referred directly to the mechanism of interaction with the neuraminidase.

• 出版日期2013-5