A chemometric study of phosphodiesterase 5 inhibitors

This work presents a chemometric classification for a set of phosphodiesterase 5 inhibitors, based on a pattern recognition method widely used in quantitative structure–activity (QSAR) studies, hierarchical cluster analysis (HCA) and principal component analysis (PCA), aiming to access the most relevant structural and physicochemical variables related to phosphodiesterase 5 inhibition and to quantify the similarity of the structures within the set of inhibitors. Our model is capable of classifying a test set of 26 known phosphodiesterase 5 inhibitors in terms of similarity, the results being consistent with published experimental data.