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By the CHARM Tx technology team Introduction Ligand-protein cofolding models have the potential to transform structure-based drug discovery, yet so far, they’ve seen limited uptake in real-world discovery campaigns. Despite a growing body of academic work and a surge in…

By Jan Domanski, Ph.D. Summary In small-molecule drug discovery, lead optimisation (LO) is a critical phase where promising compounds are fine-tuned for potency, selectivity, and safety. Free Energy Perturbation (FEP) has long been a gold standard for predicting ligand-protein binding…