Diana G, Jaeger E P, Peterson M L, Treasurywala A M
Sterling Winthrop Pharmaceuticals Research Division, Rensselaer, NY 12144.
J Comput Aided Mol Des. 1993 Jun;7(3):325-35. doi: 10.1007/BF00125506.
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.
