Cross-reactivity virtual profiling of the human kinome by X-react(KIN): a chemical systems biology approach.

ABSTRACT: Many drug candidates fail in clinical development due to their insufficient selectivity that may cause undesired side effects. Therefore, modern drug discovery is routinely supported by computational techniques, which can identify alternate molecular targets with a significant potential for cross-reactivity. In particular, the development of highly selective kinase inhibitors is complicated by the strong conservation of the ATP-binding site across the kinase family. In this paper, we describe X-React(KIN), a new machine learning approach that extends the modeling and virtual screening of individual protein kinases to a system level in order to construct a cross-reactivity virtual profile for the human kinome. To maximize the coverage of the kinome, X-React(KIN) relies solely on the predict

SUBMITTER: Brylinski M 

PROVIDER: S-EPMC2997910 | biostudies-literature | 2010 Dec

REPOSITORIES: biostudies-literature