Patent attributes
The present invention is directed to a method of predicting the binding affinity between a first molecular entity and a second molecular entity. The method includes (1) calculating the free energy of binding ΔGbind between the first molecular entity and the second molecular entity according to the equation (17):ΔGbind=−0.82ΔX+/−+0.064ΔXc/s−0.6Xsb−0.93Xhb−0.0007Xgap−0.06ΔXtor−0.36 (17)whereX+/− is the total number of exposed charged groups;Xc/s is the total number of exposed hydrophobic groups;Xsb is the total number of salt bridges;Xhb is the total number of hydrogen bonds;Xgap is the gap volume at the interface of the first molecular entity and the second molecular entity;Xtor is the total number of exposed side chain torsions;and where Δ refers to the difference between the bound and unbound states; and (2) evaluating the free energy of binding to predict the binding affinity between the first and second molecular entities.
