Highlights•Summarized the diverse types of warheads across the human
kinome.•Highlighted facile covalent reactive functional groups which bind protein …

Lung cancer has a high prevalence, with a growing number of new cases and mortality
every year. Furthermore, the survival rate of patients with non-small-cell lung carcinoma …

Genome-scale network reconstructions have helped uncover the molecular basis of
metabolism. Here we present Recon3D, a computational resource that includes three …

Highlights•Review of function-site interaction fingerprints for drug discovery.•Study of the
polypharmacology of kinase inhibitors.•Kinase allosteric and covalent inhibitors.Determining …

Covalently bound protein kinase inhibitors have been frequently designed to target
noncatalytic cysteines at the ATP binding site. Thus, it is important to know if a given cysteine …

ROS1 protein-tyrosine kinase fusion proteins are expressed in 1–2% of non-small cell lung
cancers. The ROS1 fusion partners include CD74, CCDC6, EZR, FIG, KDELR2, LRIG3 …

RET is a transmembrane receptor protein-tyrosine kinase that is required for the
development of the nervous system and several other tissues. The mechanism of activation …

In this review, we present a summary of how computer modeling has been used in the
development of covalent-modifier drugs. Covalent-modifier drugs bind by forming a …

Druggable pockets are protein regions that have the ability to bind organic small molecules,
and their characterization is essential in target-based drug discovery. However, deriving …

Protein kinases are one of the most targeted protein families in current drug discovery
pipelines. They are implicated in many oncological, inflammatory, CNS-related and other …