Fragment-Guided New Therapeutic Molecule Discovery and Mapping of Clinically Relevant Interactomes
Austė Kanapeckaitė, Sarper Okuyan, David Wagg, Jan Köster, Ligita Jančorienė, Indrė Sakalauskaitė, Birutė Brasiūnienė, Andrea Townsend‐Nicholson
This study uses a self-adjusting neural network to discover new therapeutic molecules and map interactomes for JAK2 and GLP-1R, revealing insights into drug-target binding and metabolic trajectories.
Journal of Chemical Information and Modeling · Jan 28, 2026Peer-reviewedPharmacology & Toxicology