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Article ID: 936 - Last Modified:

It is possible to calculate the IC50 value of a ligand-receptor complex with any of the Schrödinger software?

Schrödinger has several programs that attempt to estimate binding energies, which are related to IC50 values. This is a very challenging problem, however, and even with MD simulations it is difficult to obtain absolute binding energies. Also, IC50 values are dependent on the conditions in which they are measured, so it's not possible to state a simple relationship between them and binding energies.

Keywords: IC50, binding energy

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