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 …

Background: The inflammatory process is one of the mechanisms by which our body
upholds us from pathogens such as parasites, bacteria, viruses, and other harmful …

Kinome-wide screening would have the advantage of providing structure–activity
relationships against hundreds of targets simultaneously. Here, we report the generation of …

The mediator complex-associated cyclin dependent kinase CDK8 regulates β-catenin-
dependent transcription following activation of WNT signaling. Multiple lines of evidence …

Recent advances in deep learning have enabled the development of large-scale multimodal
models for virtual screening and de novo molecular design. The human kinome with its …

The automated comparison of protein-ligand binding sites provides useful insights into yet
unexplored site similarities. Various stages of computational and chemical biology research …

Alchemical free-energy calculations are now widely used to drive or maintain potency in
small-molecule lead optimization with a roughly 1 kcal/mol accuracy. Despite this, the …

Selectivity is a crucial property in small molecule development. Binding site comparisons
within a protein family are a key piece of information when aiming to modulate the selectivity …

Background The kinase pocket structural information is important for drug discovery
targeting cancer or other diseases. Although some kinase sequence, structure or drug …

Novel benzimidazole thiourea derivatives were designed and synthesized based on
sorafenib as a lead compound. The benzimidazole moiety was traded by the pyridine ring to …