I wonder that there should be a relationship between binding energies, and IC50 values. Is there any open-source program to estimate it, or any technique to estimate it using binding energy values ??
Will be grateful to receive suggestions...
Thanks in advance
Dear PK Borah!
From AutoDock program we can able to calculate their binding energy and estimated inhibition constant value of the ligand-receptor complex.
I could able to find these parameters from their final .dlg file
D. Mani Maran,
Can you please attach a sample of .dlg file showing estimated inhibition constant value of the ligand-receptor complex?
Dear Jasnaik,
Thank you for your inquiry. Kindly find sample .dlg (docking log file) file. Search to find the keyword of "inhibition constant".
Hi Pallab, may I suggest you taking a look at our web application Kdeep available free of charge at the PlayMolecule suite (www.playmolecule.org). We use neural networks to predict binding affinity (Kd and binding free energy) for a set of docked protein-ligand complexes.
Thank you very much. I shall surely have a look at PlayMolecule.
But couldn't you use the reaction quotient to get a Ki value by evaluating for 50% inhibition case?
- Badges
- Science topic
- Similar topics
- Physical Sciences
- Materials Science
- Materials Chemistry
- Polymer Chemistry