Kinase-Centric Computational Drug Development

Publikation: Bidrag til bog/antologi/rapportBidrag til bog/antologiForskningfagfællebedømt

Kinases are among the most studied drug targets in industry and academia, due to their involvement in a majority of cellular processes and, upon dysregulation, in a variety of diseases including cancer, inflammation, and autoimmune disorders. The high interest in this druggable protein family triggered the generation of a large pool of data comprising sequence, structure, bioactivity, and mutation data. Together with this continuously growing amount of available data, comes the need as well as the opportunity to organize, analyze, and utilize this data in order to aid the design of novel, active, and potentially selective kinase inhibitors. In this chapter, we provide a comprehensive overview of kinase-centric data resources and tools that can be utilized for computationally driven kinase research. The contents of all resources are summarized, and all platforms focused on human kinases are discussed in more detail. Furthermore, practical applications from literature and illustrative examples showcasing the aforementioned sources and tools are presented. These applications utilize sequence, structure, and bioactivity data and range from single structure analysis, sequence comparisons, binding site predictions, druggability predictions, and protein–ligand interaction fingerprinting to activity predictions using machine learning methods. Finally, a perspective is given on the unmet needs, potential pitfalls, and current developments in kinase drug design.

OriginalsprogEngelsk
TitelAnnual Reports in Medicinal Chemistry
Antal sider37
ForlagAcademic Press
Publikationsdato1 jan. 2017
Sider263-299
DOI
StatusUdgivet - 1 jan. 2017
Eksternt udgivetJa
NavnAnnual Reports in Medicinal Chemistry
Vol/bind50
ISSN0065-7743

ID: 199352278