Free Energy Perturbation (FEP)

Robust and efficient calculations

• Seamlessly set up proteins and ligands
• Align ligand poses easily using the ligand alignment component of Flare, or dock ligands to the protein associated with your Flare FEP project
• Use the automated process to create an efficient perturbation network, with options to refine the map
• Easily view and troubleshoot all aspects of your Flare FEP calculation results in a dedicated window and identify problematic transformations
• View, sort and prioritize your ligands using their predicted activity

Accurate FEP calculations

• Accurately calculate the relative binding free energy of a closely related (or congeneric) series of ligands (Assessment of Binding Affinity via Alchemical Free-Energy Calculations J. Chem. Inf. Model. 2020, 60, 6, 3120–3130)
• Precision is obtained in your Flare FEP calculations using fully connected, two-way networks, which enable more accurate error estimation for each link and thorough analysis of cycle errors
• Easily generate network graphs by adding automated intermediates to better link structurally related ligands

Free energy cycle

Faster FEP calculations

• Split your Flare FEP calculations into the optimal package size for your GPU resources, enabling single compounds to be predicted in as little as 30 minutes
• Flare FEP uses an advanced integrator, including hydrogen mass repartitioning and a more optimal water box shape and size for the simulation
• Optimize calculation time by using the Cresset Engine Broker™ to connect to a local cluster or cloud computing facilities
• Achieve a more tailored, and quicker, simulation as assignment of the number of λ windows to use between each perturbation is determined by the software adaptively and automatically

Flare FEP calculations are 2-3.5 times faster in Flare V5 compared to Flare V4