QSAR Modelling of Peptidomimetic Derivatives towards HKU4-CoV 3CLpro Inhibitors against MERS-CoV

In this paper, we report the relationship between anti-MERS-CoV activities of HKU4 derived peptides for some peptidomimetic compounds and various descriptors using quantitative structure activity relationships (QSAR) methods. The used were computed ChemSketch, Marvin Sketch ChemOffice software. principal components analysis (PCA) multiple linear regression (MLR) methods to propose a model with reliable predictive capacity. original data set 41 derivatives was randomly divided into training test sets 34 7 compounds, respectively. ability best MLR assessed by determination coefficient R2 = 0.691, cross-validation parameter Q2cv 0.528 external validation R2test 0.794.