Targeted kinase selectivity from kinase profiling data.

ABSTRACT: Kinase selectivity plays a major role in the design strategy of lead series and in the ultimate success of kinase drug discovery programs. Although profiling compounds against a large panel of protein kinases has become a standard part of modern drug discovery, data accumulated from these kinase panels may be underutilized for new kinase projects. We present a method that can be used to optimize the selectivity profile of a compound using historical kinase profiling data. This method proposes chemical transformations based on pairs of very similar compounds, which are both active against a desired target kinase and differ in activity against another kinase. We show that these transformations are transferable across scaffolds, thus making this tool valuable to exploit kinase profiling data

SUBMITTER: Milletti F 

PROVIDER: S-EPMC4025760 | biostudies-literature | 2012 May

REPOSITORIES: biostudies-literature