Researchers at Charm Therapeutics have developed a hybrid framework for small molecule lead optimization in early-stage #DrugDiscovery. It incorporates both an #AI co-folding method and our protocol for calculating relative binding free energies.
chemrxiv.org/engage/chemr...
chemrxiv.org
Leveraging Alchemical Free Energy Calculations with Accurate Protein Structure Prediction
Small-molecule lead optimisation in early-stage drug discovery is broadly supported by computational chemistry approaches throughout industry. Over the last decade, Free Energy Perturbation (FEP) has ...