DrugScore function

The DrugScore function created by Gohlke, Hendlich, and Klebe is based on roughly the same formalism, albeit with several differences in the derivation leading to different potential forms. Most notably, the statistical distance distributions p j(r)/p ) for the individual atom pairs ij are divided by a common reference state that is simply the average of the distance distributions of all atom pairs p(r) =X), X]/P K )/imaxjinax5 where the product in the denominator yields the total number of pair functions. Furthermore, no... 

Velec HE, Gohlke H, Klebe G. DrugScore(CSD)-knowledge-based scoring function derived from small molecule crystal data... 

Besides differences in the functional form and reference state, from a more practical point of view, the knowledge-based potentials differ also with respect to scope of atom type definitions and the amount of structural data used for their derivation. The number of different atom types ranges from 17 in Drug-Score to 40 nonmetal atom types in BLEEP. In all cases, the Protein Data Bank (321) was the source of the solved crystal structures. For BEEEP 351 selected complexes were used, whereas the PMF function was extracted from 697 complexes, and DrugScore was derived using 1376 complexes. In the latter case, the data have been extracted from Relibase (322,323). 

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