Crystallography and Molecular Mechanics in Designing Drugs with Unknown Receptor Structure

This paper presents an approach to bringing three-dimensional information from crystallography and molecular mechanics into the drug design process in a timely and effective manner. The case treated is the one where the three-dimensional structure of the drug receptor is unknown, which unfortunately is still the case for most drug design problems. The approach presented is not unique, but is one that has worked and one that embodies many years of experience. Other papers in this volume discuss the more ideal case where the receptor structure is known. Some of the comments presented here apply to that case also.