The authors examined some in silico approaches to identify Akt (protein kinase B) inhibitors. Experimental validation of selected compounds was achieved using a fluorescence-based enzymic assay and a substrate phosphorylation assay involving the protein GSK-3. The authors report on success and failure obtained by using several strategies including FlexX, GOLD, and CSCORE, where the 100-200 top-scoring compds. from a 50,000-compd. library were exptl. tested. This study led to the identification of low micromolar Akt1 inhibitors.
Virtual Docking Approaches to Protein Kinase B Inhibition / Forino, Martino; D., Jung; J. B., Easton; P. J., Houghton; M., Pellecchia. - In: JOURNAL OF MEDICINAL CHEMISTRY. - ISSN 0022-2623. - STAMPA. - 48:7(2005), pp. 2278-2281. [10.1021/jm048962u]
Virtual Docking Approaches to Protein Kinase B Inhibition
FORINO, MARTINO;
2005
Abstract
The authors examined some in silico approaches to identify Akt (protein kinase B) inhibitors. Experimental validation of selected compounds was achieved using a fluorescence-based enzymic assay and a substrate phosphorylation assay involving the protein GSK-3. The authors report on success and failure obtained by using several strategies including FlexX, GOLD, and CSCORE, where the 100-200 top-scoring compds. from a 50,000-compd. library were exptl. tested. This study led to the identification of low micromolar Akt1 inhibitors.| File | Dimensione | Formato | |
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