Predicting Compound Selectivity by Self‐Organizing Maps: Cross‐Activities of Metabotropic Glutamate Receptor Antagonists

Abstract

A topological pharmacophore descriptor (CATS) and a self-organizing map (SOM) were used for prediction of multiple receptor interaction of known mGluR antagonists. For a predicted target panel, the tested mGluR ligands exhibited the calculated binding pattern. This virtual screening concept might provide a basis for early recognition of potential side-effects in lead discovery.