relating FEP-derived ddG values to experimental IC50

From: Floris Buelens (
Date: Mon Jun 06 2005 - 17:49:54 CDT

My apologies if the question is slightly off-topic.
I'd like to find out if there's a way to directly
relate ddG (delta-delta-G) values calculated by FEP to
experimentally determined IC50 values (no Kd
available) from the literature. Since these are both
relative measures of affinity, I suspect that beyond
their rank order there is no way to relate them
directly, however I hope I'm wrong, and any pointers
on how to approach this would be gratefully received.

Kind regards,

Floris Buelens

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