Molecular Mechanics and Crystal Structure Analysis in Drug Design
David J. Duchamp · ACS symposium series · 1979
Although most medicinal chemists use structure-activity relationships of various sorts in drug design, very few use quantitative three-dimensional structural information in designing potentially active molecules. Three-dimensional information that is being used, comes for the most part from qualitative work with molecular models. This situation exists, not because of any lack of interest or lack of awareness among medicinal chemists, but because: 1) availability of three-dimensional information most often occurs after the work of the medicinal chemist is done, and 2) when such information exists, for example, published results from crystal structure studies, it is not in a form which is very useful to the medicinal chemist. Modern digital computer technology is making it increasingly possible to obtain three-dimensional information in a timely fashion, and to provide tools for useful interpretation of these results. This paper describes two methods, one experimental and one calculational, for obtaining and interpreting accurate three-dimensional information