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.