DrugScore

Sotriffer CA, Gohlke H, Klebe G. Docking into knowledge-based potential fields a comparative evaluation of DrugScore. J Med Chem 2002 45 1967-70. 

Gohlke, H. and Klebe, G. DrugScore meets comfa adaptation of fields for molecular comparison (AFMoC) or how to tailor knowledge-based pair-potentials to a particular protein./. Med. Chem. 2002, 45, 4153-4170. 

Fig. 8.2 Hot spots calculated for water sites with DrugScore in the binding pocket of arabinose binding protein (5abp).

The DrugScore potential has been contoured at two levels (cyan/blue) and the crystallographically determined water molecules are shown as red spheres. 

Fig. 8.5 Mapping of putative binding hot spots in the active-site ofTGT. For orientation, the binding geometry of the inhibitor 1 (a) or 2 (b-d), studied crystallographically, is also shown, (a), (b) Hot spots calculated with DrugScore using a hydrogen-bond donor probe (N.3), contoured at an 80 (cyan), 84 (blue) and 88% (magenta) level with respect to the global minimum (c) hot spots ...

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... 

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