PLIM: A protein–ligand interaction modeller

✍ Scribed by Mark R. Harris; Mats Kihlen; Robert P. Bywater

• Publisher: John Wiley and Sons
• Year: 1993
• Tongue: English
• Weight: 672 KB
• Volume: 6
• Category: Article
• ISSN: 0952-3499
• DOI: 10.1002/jmr.300060303

✦ Synopsis

Abstract

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.