Knowledge Base

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 (reported in kcal/mol). 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

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?
#1924: How can I calculate relative binding energies of protein-protein complexes?

Back to Search Results

Was this information helpful?

What can we do to improve this information?

To ask a question or get help, please submit a support ticket or email us at
Knowledge Base Search

Type the words or phrases on which you would like to search, or click here to view a list of all
Knowledge Base articles