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Article ID: 1647 - Last Modified:

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. As the MM-GBSA binding energies are approximate free energies of binding, a more negative value indicates stronger binding.

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

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