How do I estimate desolvation energy for protein-ligand complex?

03 March 2016 0 615 Report

I'm trying to estimate differences in binding energies due to differences in desolvation between a set of structurally similar small-molecule inhibitors while docking with a target protein. An online search bring up SeeSAR from BiosolveIT as a software that seems to estimate desolvation energies of a protein-ligand complex. Has anyone used this software? Suggestions about this software or others that can estimate desolvation energies are much appreciated! Thanks in advance for your time and help.

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