1. ASK1 pharmacophore model derived from diverse classes of inhibitors.
- Author
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Starosyla, Sergiy A., Volynets, Galyna P., Bdzhola, Volodymyr G., Golub, Andriy G., Protopopov, Mykola V., and Yarmoluk, Sergiy M.
- Subjects
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APOPTOSIS , *THREE-dimensional imaging , *MACROMOLECULES , *ENZYME inhibitors , *CONFORMATIONAL analysis , *MITOGEN-activated protein kinases , *ENDOPLASMIC reticulum - Abstract
The three-dimensional pharmacophore model of apoptosis signal-regulating kinase 1 (ASK1) inhibitors has been developed with PharmaGist program. The positions of pharmacophore features in the model correspond to conformations of ASK1 highly active inhibitors in which they interact with ATP-binding site of ASK1. The generated pharmacophore model allows accurately predict active and inactive compounds and can be of great use for virtual screening aimed at discovering novel ASK1 inhibitors. [ABSTRACT FROM AUTHOR]
- Published
- 2014
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