From Molecular Shape to Potent Bioactive Agents I: Bioisosteric Replacement of Molecular Fragments | Zendy

Proschak Ewgenij | Zendy; Zettl Heiko | Zendy; Tanrikulu Yusuf | Zendy; Weisel Martin | Zendy; Kriegl Jan M. | Zendy; Rau Oliver | Zendy; SchubertZsilavecz Manfred | Zendy; Schneider Gisbert | Zendy

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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.

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