PLIM: a protein-ligand interaction modeller.
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.
Harris
M R
MR
Symbicom AB, Uppsala, Sweden.
Kihlen
M
M
Bywater
R P
RP
D000818:Animals; D001665:Binding Sites; D002417:Cattle; D006860:Hydrogen Bonding; D008024:Ligands; D008958:Models, Molecular; D015335:Molecular Probes; D011485:Protein Binding; D011506:Proteins / Q000737:chemistry* / Q000378:metabolism; D012984:Software; D013762:Tetrahydrofolate Dehydrogenase / Q000737:chemistry / Q000378:metabolism; D014357:Trypsin / Q000737:chemistry / Q000378:metabolism
D008024:Ligands; D015335:Molecular Probes; D011506:Proteins; D013762:Tetrahydrofolate Dehydrogenase; D014357:Trypsin