Which scoring is more accurate to identify the best conformation of a particular ligand, epik state penalty or MM/GBSA calculation (dG)?

03 July 2023 0 6K Report

I have a doubt about choosing best conformer of a particular ligand. This ligand has 6 different tautomer and isomers, now one enantiomer has higher state penalty compare to others, but when I calculate dG energy (MM/GBSA), this enantiomer gives good binding energy compare to others. How is it possible? Epik state penalty and MM/GBSA scoring are contradictory. Which result should be taken to identify the best fit enantiomer?

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