Prediction of Dissociation Constant in Protein-Ligand Interaction

05 March 2021, Version 1
This content is a preprint and has not undergone peer review at the time of posting.


In protein-ligand interactions, such as antigen-antibody interactions and hormone-receptor interactions, a correlation between the equilibrium dissociation constant KD and the reduced mass of the protein and ligand was found. The correlation of dissociation constants as pKD (-logKD) between literature values and predicted values was confirmed in high coefficient of determination R2 over 0.98.


dissociation constants
protein-ligand interactions
reduced mass


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