Can I relate MM-GBSA energies to binding affinity?

MM-GBSA is used to estimate relative binding affinity for a list of ligands. The absolute values calculated are not necessarily in agreement with experimental binding affinities. However, the ranking of the ligands based on the calculated binding energies (MMGBSA DG Bind) can be expected to agree reasonably well with ranking based on experimental binding affinity, particularly in the case of congeneric series.

Keywords: Prime, MM-GBSA, MMGBSA, binding affinity

Related Articles:

#573: Can I calculate binding affinities with Schrödinger software?
#1484: How are Prime MM-GBSA calculations carried out, and what solvation model is used?
#1635: How is the "Prime MMGBSA DG bind" property calculated?

Back to Search Results