Molecular modeling in drug design.

This chapter examines the approaches to molecular modeling and drug design and emphasizes their limitations. Useful information to guide the design and synthesis of potential novel therapeutics can be developed from an analysis of structure-activity data in the three-dimensional framework provided by current molecular modeling techniques. Although most of the techniques and approaches described have broader application than shown, the examples chosen should be sufficient to illustrate their use. Keywords: drug design; molecular modeling; molecular mechanics; quantum mechanics; receptors; ligands; affinity; protein structure