the molecular Docking simulation does not generate an IC50 value, it gives calculated inhibition constant (Ki) values! Unless you know a method and equation to make this conversion, you cannot use the Docking value as an IC50 value.
Kd is binding constant. Make Kd the subject https://en.m.wikipedia.org/wiki/Binding_constant
Chandraprakash Gond
The inhibition constant is a thermodynamic characteristic, a property of a particular enzyme-inhibitor pair. IC50 is the value observed in a particular experiment, a property of the experiment.
Or in other words.
IC50 is the inhibitor concentration at which the activity of the analyzed system decreased by 50% of the initial value. And the inhibition constant characterizes the degree of free and bound to the system inhibitor, depending on the concentration of the inhibitor. It is determined by the law of mass action.
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