Kinase-focused methods
Besides target-independent approaches, we focus our structure-based developments on kinases, one of the major classes of therapeutic targets. This includes fragment-based approaches, kinase binding site comparison, and others.
Projects
KinFragLib
The KinFragLib project allows to explore and extend the chemical space of kinase inhibitors using data-driven fragmentation and recombination, built on available structural kinome data from the KLIFS database for over 2,500 kinase complexes. The computational fragmentation method splits known non-covalent kinase inhibitors into fragments with respect to their 3D proximity to six predefined subpockets relevant for binding.