ABSTRACT
Molecular modeling is the sense that efforts are made to correlate empirically derived structure-activity data with three dimensional structural properties of molecules. This chapter is concerned with elucidating the interrelationships between chemical structure, conformation, and the biological activity of peptides that affect the central nervous system, Central Nervous System (CNS). There is a considerable body of empirical structure-activity data available to support probing interrelationships among chemical structure, conformation, and CNS activity. The chapter provides the structural properties of Thyrotropin releasing hormone analogs clear evidence that there is a preferred conformation for the peptide backbone. Structural properties can be “determined” by a number of methods: theoretical calculation, solution studies, and solid state studies. Structure in the solid phase is most frequently determined by single crystal X-ray and neutron diffraction techniques, although important contributions come from solid state NMR techniques, especially where dynamic properties are concerned.
