Cadence Molecular Sciences (OpenEye) offers ligand–protein binding affinity prediction using Free Energy Non-Equilibrium Switching (FE-NES). FE-NES is 5-10X higher throughput and cuts costs by 50-80% compared to traditional equilibrium methods such as free energy perturbation (FEP) or thermodynamic integration (TI). Therefore, FE-NES reduces time to solution from days to mere hours.
FE-NES runs on the cloud-native molecular design platform, Orion®, allowing users to automatically scale their calculations to their project needs without license or hardware limitations, leading to faster discovery.
One ligand directly morphs into another ligand. The hydrogen disappears and an alkyl cyclohexyl, shown in green, appears in its place.
Actionable guidance on lead optimization helps you make better decisions about which molecules to make and which not to make in your DMTA cycles and team discussions.
