The INPHARMA Method: Protein‐Mediated Interligand NOEs for Pharmacophore Mapping

Abstract

Orientation of a ligand: The first observation of interligand NOEs between two competitive ligands A and B binding consecutively and not simultaneously to the same target is reported for baccatin III and epothilone A in the presence of tubulin. Such effects, which are mediated by spin diffusion through protein protons (see scheme), could be used to determine the relative orientation of competitive ligands in the receptor binding pocket.