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Identification of new inhibitors of protein kinase R guided by statistical modeling
CiteULike: rajarshi's library
Bioorganic & Medicinal Chemistry Letters, Vol. 21, No. 13. (July 2011), pp. 4108-4114, doi:10.1016/j.bmcl.2011.04.149 We report the identification of new, structurally diverse inhibitors of interferon-induced, double-stranded RNA-activated protein kinase (PKR) using a combined experimental and computational approach. A training set with which to build a predictive statistical model was generated by screening a set of 80 known Ser/Thr kinase inhibitors against recombinant human PKR, resulting in the identification of 28 compounds from 18 chemical classes with <0.1 Î¼M â©½ IC50 â©½ 20 Î¼M. The model built with this data was used to screen a database of 5 million commercially available compounds in silico to identify candidate inhibitors. Testing of 128 structurally diverse candidates resulted in the confirmation of 20 new inhibitors from 11 chemical classes with 2 Î¼M â©½ IC50 â©½ 20 Î¼M. Testing of 34 analogs in the newly identified pyrimidin-2-amine active series provided initial... -
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