L-shaped PLS analysis of multiple inhibitory activities of adrenergic alpha receptors using ligand and protein matrices

In this study, we have devised both of the ligand and protein matrices in the frame of LPLS analysis for four adrenergic alpha receptors. In the ligand matrix, the similarity matrix derived from the Tanimoto similarity value between the pair of inhibitors was employed. As for the protein matrix, the 3D protein pocket was mapped to the spherical self-organizing map sphere. Then, the lipophilic potential value on each node was used as protein descriptors. Thanks to four plots of LPLS, we could easily identify four selective inhibitors and elucidate structural requirements for selectivity.