Knowledge Base

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

Related Articles:

#793: How accurate are the XP GlideScores?
#763: Can the Glide settings be changed so as to obtain a correlation between the score values and their experimental Ki an...
#573: Can I calculate binding affinities with Schrödinger software?
#144: GlideScore/Docking Score doesn't correlate with my known activities. What is wrong?
#1027: What is the difference between GlideScore and Emodel, and which should I use for ranking poses?

Back to Search Results

Was this information helpful?

What can we do to improve this information?


To ask a question or get help, please submit a support ticket or email us at help@schrodinger.com.
Knowledge Base Search

Type the words or phrases on which you would like to search, or click here to view a list of all
Knowledge Base articles