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| - Classification of Kinase Inhibitors Using BCUT Descriptors
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| - BCUTs are an interesting class of molecular descriptor which have been proposed for a number of designand QSAR type tasks. It is important to understand what kind of information any particular descriptorencodes and to be able to relate this to the biological properties of the molecules. In this paper we presentstudies with BCUTs for the classification of ATP site directed kinase inhibitors active against five differentprotein kinases: three from the serine/threonine family and two from the tyrosine kinase family. Incombination with a chemometric method, PLS discriminant analysis, the BCUTs are able to correctly classifythe ligands according to their target. A novel class of kinase inhibitors is correctly predicted as inhibitorsof the EGFR tyrosine kinase. Comparison with other descriptor types such as two-dimensional fingerprintsand three-dimensional pharmacophore-based descriptors allows us to gain an insight into the level ofinformation contained within the BCUTs.
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