Find delta G values

Question

[ruchikabhat31]

Hi all,

I am trying to find the experimental free energy estimated from Ki values / IC50 values and Kd values of a given protein ligand 3D structure in RCSB or PubChem or ChEMBL.

Can someone guide me towards how to figure out Delta G i.e Free energy binding of a protein ligand structure from these values. One relation is

Delta G = RTln(Ki) ---- (A)

for others how to find Delta G. Also some tools are available which convert IC50 to Ki and from Ki I can find Delta G from the above equation (A), but those require other details like enzyme conc and ligand conc. Would Pubchem or any other database provide me these information.

Or if there is any database having the ligand protein experimental binding energy information, may you please share that information.

Thanks and Regards, Ruchika Bhat

Waiting for some guiding suggestions. Any help in this regard would be highly appreciated.

Answer 1

[casey]

I know it's been a while since this was posted, but just in case this is a helpful tool for a ligand-protein binding-affinity prediction that takes in a SMILE sequence and an Amino Acid sequence and returns an integer that represents the binding-affinity. Here is the link to the model overview: https://model.modelforest.ai/binding-model