Harris M R, Kihlen M, Bywater R P
Symbicom AB, Uppsala, Sweden.
J Mol Recognit. 1993 Sep;6(3):111-5. doi: 10.1002/jmr.300060303.
A computer program is presented that models the binding of selected chemical groups to a protein surface. The groups are successively incorporated at energetically favourable positions to build up a pharmacophore pattern that may be used as the basis for a database search for possible ligands. The ability to predict known binding points in a trypsin-inhibitor complex is demonstrated, and the results from a run on dihydrofolate reductase are shown to be usable as a pharmacophore pattern for a database search.
