| Title | The use of an algorithmic method for small molecule superimpositions in the design of antiviral agents. | ||
| Author | Diana, G; Jaeger, E P; Peterson, M L; Treasurywala, A M | ||
| Journal | J Comput Aided Mol Des | Publication Year/Month | 1993-Jun |
| PMID | 8397301 | PMCID | -N/A- |
| Affiliation | 1.Sterling Winthrop Pharmaceuticals Research Division, Rensselaer, NY 12144. | ||
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.