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Bioorg Med Chem. 2009 Jan 15;17(2):553-7. doi: 10.1016/j.bmc.2008.11.071. Epub 2008 Dec 6.

Ligand-based and structure-based virtual screening to identify carbonic anhydrase IX inhibitors.

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Drug Design and Discovery Center, FUNDP, University of Namur, 61 rue de Bruxelles, 5000 Namur, Belgium.


A three-dimensional pharmacophore model of CA IX inhibitors was generated and used to screen the ZINC database of commercially available compounds. The hits were docked in a CA IX homology model. By visualizing the binding mode and score of these compounds, six derivatives were selected and evaluated for their inhibitory potency against CA IX. A highly active CA IX inhibitor was identified which may be used as a lead to design novel such derivatives.

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