Katharina Buchthal

Subpocket-Aware Fragment-Based Docking Pipeline for Kinase Ligand Design: Methodology and a PKA Case Study

Abstract Protein kinases regulate signal transduction through phosphorylation, and their dysregulation drives diseases like cancer, autoimmune disorders, and Alzheimer’s, making them key drug targets. Fragment-based drug design offers a powerful route to kinase inhibitors but oft...