[Mathematical models to correlate molecular topology with substrate affinity of the glycine antagonist in glutamate receptors].

Introduction: Mathematical models that correlate chemical structure with biological activity have been useful in the design of new drugs and can be used to predict biological behavior of new, chemically related molecules.

Objectives: A mathematical model was generated to correlate the substrate affinities with variations in the molecular topology of glycine antagonists in NMDA sub-class glutamate receptor and, subsequently, to propose new molecules with antagonist activity.

Materials And Methods: By use of molecular connectivity indexes, the electronic structure and atomic bonding patterns of 45 glycine antagonists were coded.