The accurate prediction of ligand-protein binding free energies is crucial in hit identification and hit-to-lead optimization. In Binary Star, we run rigorous absolute binding free energy calculations using different protocols such as the alchemical free energy perturbation (FEP) method and the geometrical approach using the adaptive biasing force (ABF) method. We also perform end-point relative binding free energy calculations using various protocols such as molecular mechanics Poisson–Boltzmann surface area (MM/PBSA) and molecular mechanics generalized Born surface area (MM/GBSA) and relative-FEP methods.
Precision in Drug Discovery: Advanced Ligand-Protein Binding Free Energy Predictions
November 14, 2022
