From crystallographic data to the creation of a binding model with a receptor

Abstract The basic model for glycine receptor site has been proposed based on the ligands incorporated spatially inflexible main skeleton. The search for compounds, which are selectively bound to the receptor, is now based on topological and/or stereochemical requirements and restrictions derived for the glycine binding site. IsoStar is the definitive database of experimental and theoretical information on non-bonded interactions. It has been designed to play a prominent role in the field of rational drug design. We applied IsoStar in our search for the model of glycine binding site of the NMDA receptor.