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J Med Chem. 2005 Apr 7;48(7):2278-81.

Virtual docking approaches to protein kinase B inhibition.

Author information

1
The Burnham Institute, 10901 North Torrey Pines Road, La Jolla, California 92037, USA.

Abstract

We examined some in silico approaches to identify Akt (protein kinase B) inhibitors. Experimental validation of selected compounds was achieved using a fluorescence-based enzymatic assay and a substrate phosphorylation assay involving the protein GSK-3. We report on success and failure obtained by using several strategies including FlexX, GOLD, and CSCORE, where the 100-200 top-scoring compounds from a 50000-compound library were experimentally tested. This study led to the identification of low micromolar Akt1 inhibitors.

PMID:
15801821
DOI:
10.1021/jm048962u
[Indexed for MEDLINE]

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