New preprint out: Subpocket-Aware Fragment-Based Docking Pipeline for Kinase Ligand Design

A new preprint is out! We developed a new fragment-based pipeline to generate novel kinase ligands using subpocket-based docking. In collaboration with the Diederich lab at the Phillips University Marburg, selected compounds were synthesized and tested against the PKA kinase, showing promising activity. We were able to crystallize the most promising hit in complex with PKA.

Thanks for all the co-authors for a great collaboration on this project: Katharina Buchthal, Paula Linh Kramer, Andrea Volkamer and the Diederich lab from the Phillips University Marburg: Dominik Hubach, Johannes Krieger, Gina Bach, Naemi Wagner, Moritz Klopper, Michael Daude and Wibke E. Diederich.

Read more about the publication here!