FlexX-score

Figure 4 Results of a seeding experiment. The ranks of known p38 MAP kinase inhibitors are shown as horizontal lines in the four diagrams. Inhibitors have been divided into two classes those forming one or two hydrogen bonds to the p38 MAP kinase ATP binding site. The FlexX scoring function preferentially enriches those inhibitors that form two hydrogen bonds. This tendency is less pronounced for the PLP scoring function. The inhibitors with the best predicted affinities are at the top. Data is shown for the top 300 compounds in terms of docking scores.

The PEP function, for example, addresses general steric complementarity and hydro-phobic interactions based on rather long-range pair potentials, whereas the FlexX score concentrates on hydrogen-bond complemen-... 

FlexX score is based on Bohm s workJ ° This equation is basically the AG for an ideal H-bond, ionic, aromatic, etc., interaction, adjusted by a penalty fimction that depends on the deviation from the ideal geometric values of two interacting elements. 

Fig. 19 Enrichment plot for CDK-2 using all the possible scoring schemes. P, PMF D, Dockscore C, Chemscore F, FlexX-score G, Goldscore. (Copyright is permitted by the Copyright Office of the American Chemical Society).

FlexX score in agonist structure (1ere) DrugScore in agonist structure (1eie)... 

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