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Scaffold‐Hopping Cascade Yields Potent Inhibitors of 5‐Lipoxygenase
Author(s) -
Hofmann Bettina,
Franke Lutz,
Proschak Ewgenij,
Tanrikulu Yusuf,
Schneider Petra,
Steinhilber Dieter,
Schneider Gisbert
Publication year - 2008
Publication title -
chemmedchem
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.817
H-Index - 100
eISSN - 1860-7187
pISSN - 1860-7179
DOI - 10.1002/cmdc.200800153
Subject(s) - virtual screening , arachidonate 5 lipoxygenase , cascade , scaffold , computer science , lipoxygenase , chemistry , selection (genetic algorithm) , computational biology , process (computing) , substructure , combinatorial chemistry , information retrieval , biochemistry , biology , artificial intelligence , programming language , drug discovery , enzyme , engineering , chromatography , arachidonic acid , structural engineering
A two‐step iterative approach to virtual screening can identify potent lead scaffolds as demonstrated for 5‐lipoxygenase inhibition, a validated target for the treatment of inflammation and allergic reactions. Four cycles of virtual screening using both 3D‐ and 2D‐based methods, and substructure searching were performed, and cell‐based assays were used to further refine the lead selection at each stage of the process.