Determination of IC50 values for given compound using in-silico approach?

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Uddipta Ghosh Dastidar

IC50 values cannot be determined directly with in-silico approach.

However, if you have a significant number of other compounds or molecules, with practical IC50 values, against the same target, that information can be used in a QSAR study to predict the IC50 value of your Lead.

Emilio Mateev

I agree with Uddipta. You can use an in silico method for a hypothetical prediction, however you need to conduct in vitro/ in vivo studies to validate the obtained computational results.