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From Molecular Shape to Potent Bioactive Agents I: Bioisosteric Replacement of Molecular Fragments
Author(s) -
Proschak Ewgenij,
Zettl Heiko,
Tanrikulu Yusuf,
Weisel Martin,
Kriegl Jan M.,
Rau Oliver,
SchubertZsilavecz Manfred,
Schneider Gisbert
Publication year - 2009
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.200800313
Subject(s) - virtual screening , pharmacophore , computer science , computational biology , information retrieval , activator (genetics) , combinatorial chemistry , drug discovery , world wide web , chemistry , stereochemistry , receptor , biology , biochemistry
Ligand‐based virtual screening : By means of shape‐ and pharmacophore‐based virtual screening, a potent PPARα‐selective activator was identified from a large compound collection with minimal experimental effort. This compound represents a scaffold‐hop from known PPAR agonists and provides proof‐of‐concept for a novel ligand‐based virtual screening approach.