Hall of Fame

The majority of signal transduction in eukaryotic cells is mediated by protein kinases, one of the largest protein families in humans. Dysregulation is often linked to cancer, autoimmune disorders, or Alzheimer’s, highlighting their pivotal role as drug targets. In my Bachelor thesis, we developed an automated in silico pipeline to generate potential kinase inhibitors using a fragment-based approach. This pipeline leverages KinFragLib, a kinase-focused fragment library, derived from the fragmentation of cocrystallized kinase-ligand complexes. The approach employs FlexX (template) docking and HYDE scoring to iteratively grow ligands within a protein kinase binding pocket of interest, guided by a subpocket-constrained beam...