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PLIM: A protein–ligand interaction modeller
Author(s) -
Harris Mark R.,
Kihlen Mats,
Bywater Robert P.
Publication year - 1993
Publication title -
journal of molecular recognition
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.401
H-Index - 79
eISSN - 1099-1352
pISSN - 0952-3499
DOI - 10.1002/jmr.300060303
Subject(s) - pharmacophore , modeller , ligand (biochemistry) , chemistry , computer science , usable , combinatorial chemistry , computational biology , database search engine , stereochemistry , biochemistry , information retrieval , biology , enzyme , world wide web , search engine , receptor , homology modeling
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.