I did docking so I have delta G values for the top ranking ligands, i computed Ki using Ki = EXP(-delta G/RT). My question: Is there a way to calculate IC50 from this?
I read somewhere we can use Ki = IC50/2 knowing that the ligand is a competitive inhibitor, is this right? Ki*2 = IC50
That is not correct, for two reasons.
1. Values of Ki calculated from docking free energy are not accurate because the free energy calculations often do not adequately represent what happens in the real situation.
2. The relationship between Ki and IC50 depends on multiple factors. It is not a rule that Ki = IC50/2.
I tnink we can't calculate of Ki value theoretically from docking result, because there are many cosedration that must be taken
Calculation of Ki value from molecular docking has no significance for calculating IC50 values because we can not calculate IC50 from only Ki value.
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