iii.Knowledge-based scoring function

Knowledge-based functions are directly obtained from the structural information of experimentally solved protein-ligand complexes. The frequencies of interatomic contact and/or distances between the target and the ligand are obtained. The premise for this criterion relies on the assumption that frequency of occurrences will be greater for the ones with more favorable interactions. Pairwise atom-type potentials were generated with the obtained frequency distributions. Further the score is computed by preferred interactions and imposing penalty for repulsive contacts between each pair of atoms in the target and ligand within a set cutoff. Examples of this scoring function are DrugScore [67] and GOLD/ASP functions [68].

With the advancement in the field of high-performance computing, scientists have also applied artificial intelligence based and machine learning based scoring functions in virtual screening which holds promising outcomes [69].
