Binding Energy

Binding (or free) energy quantifies the thermodynamic favourability of the interaction between a ligand and its target, and can be estimated computationally...

Binding (or free) energy quantifies the thermodynamic favourability of the interaction between a ligand and its target, and can be estimated computationally at several levels of increasing accuracy and computational cost. Docking scoring functions provide the fastest, but least accurate, binding energy estimate, suitable for rapid ranking of very large compound sets. More rigorous post-docking methods, including the Molecular Mechanics/Poisson-Boltzmann or Generalised Born Surface Area (MM-PBSA/MM-GBSA) approaches, re-evaluate binding energy using a more complete physics-based energy model applied to snapshots extracted from a molecular dynamics trajectory, offering improved accuracy at substantially greater computational expense, and are typically reserved for the final ranking of a small, already-prioritised set of top candidate compounds rather than for primary virtual screening.