The use of an algorithmic method for small molecule superimpositions in the design of antiviral agents
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The inability to reliably predict relative orientations of drug molecules 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 evaluated to see if it could provide a solution to this problem. Although it initially succeeded remarkably well with a series of molecules whose bound X-ray structures were known, this success was shown to be only a function of the bound conformation of these molecules. Thus, this method did not provide a general solution to the problem at hand.
Key wordsPicornavirus Simulated annealing Molecular matching
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