These include:[4] A potentially more reliable but much more computationally demanding alternative to scoring functions are free energy perturbation calculations.
Based on this structure, the scoring function can then estimate the strength of the association between the two molecules in the complex using one of the methods outlined below.
Due to this constraint, classical scoring functions are unable to take advantage of large amounts of training data.
[36] This claim went somewhat against the prevailing view in the field, since previous studies had suggested that consensus scoring was beneficial.
In cases where an experimental training set of data of binding constants and structures are available a simple method has been developed to refine the scoring function used in molecular docking.