Open access
Oct 2026
Subpocket-Aware Fragment-Based Docking Pipeline for Kinase Ligand Design: Methodology and a PKA Case Study
An efficient exploration strategy that integrates subpocket-guided fragment growing with template docking with structure-informed guidance can transform fragment-based design into a scalable route for discovering novel kinase inhibitors is presented.
Katharina Buchthal, Paula Linh Kramer, Dominik Hubach et al.
· Journal of Chemical Informat... · 0 citations