We are excited to announce the release of Flare V12, introducing a range of new capabilities, improving the efficiency, accuracy, and scope of computational drug discovery workflows. Flare V12 sees significant developments to Cresset’s Flare FEP offering, now including replica exchange, Grand Canonical Monte Carlo (GCMC) water sampling and the ability to model more complex molecular changes such as ring-breaking transformations and scaffold hopping. Alongside the specific FEP developments, Flare V12 will support molecular dynamics (MD) simulations for covalent ligands and non-standard amino acid residues. Such improvements have been designed to help researchers generate reliable binding predictions more efficiently and to support decision-making across a wider range of drug discovery challenges. Learn more about the advancements Cresset has made for Flare V12, exploring worked examples.