The use of an algorithmic method for small molecule superimpositions in the design of antiviral agents

✍ Scribed by Guy Diana; Edward P. Jaeger; Melissa L. Peterson; Adi M. Treasurywala

• Publisher: Springer Netherlands
• Year: 1993
• Tongue: English
• Weight: 607 KB
• Volume: 7
• Category: Article
• ISSN: 0920-654X
• DOI: 10.1007/bf00125506

✦ Synopsis

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.