Characterization of pocket-ligand pair clusters.

<p>One color is dedicated to each cluster for all the pictures. (A) The hierarchical classification tree of pocket-ligand pairs on the <i>optimal pocket-ligand space</i> (first 14 principal components of PCA model) presented five clusters: <b>a</b>, <b>b</b>, <b>c</b>, <b>d</b> and <b>e</b>. (B) The tree is first divided into two clusters whose main pocket (top stars) and ligand (bottom stars) properties are shown by grey star-plots. The solid surface of a star-plot is limited by the average value of the considered descriptors and the black lines correspond to the standard deviations of the considered descriptors. (C) The main pocket (top stars) and ligand (bottom stars) properties of each cluster are shown by colored star-plots. Pocket descriptors correspond to the first five star-plots and ligand descriptors correspond to the last five star-plots. (D) The main pocket-ligand pair cluster properties are summarized.</p>