THE USE OF AN ALGORITHMIC METHOD FOR SMALL-MOLECULE SUPERIMPOSITIONS IN THE DESIGN OF ANTIVIRAL AGENTS

The inability to reliably predict relative orientations of drug molecu les within our series of antipicornavirus agents has severely limited the usefulness of available structure-activity data in the drug design process. A reported method of overlapping molecules has been evaluate d to see if it could provide a solution to this problem. Although it i nitially succeeded remarkably well with a series of molecules whose bo und X-ray structures were known, this success was shown to be only a f unction of the bound conformation of these molecules. Thus, this metho d did not provide a general solution to the problem at hand.