FlexX scoring function

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.

Other) FlexX parameter values can of course be adapted with the FlexX Details function. Here, the appropriate scoring function can be chosen and the desired number of solutions and amount of output can be specified (Fig. 4). 

Docking poses generated by AutoDock, GOLD, and FlexX can be easily pooled and/or rescored with SCORE (21), the three scoring functions available in the X-SCORE program (22), and/or user-defined scoring functions. This can be achieved via simple scripts that extract the relevant information from the various output files (an example of such a script is available from the authors upon request). When the results are saved in a format readable to SYBYL (i.e., tab-separated columns), the energy scores can be listed and imported into a SYBYL spreadsheet ... 

Chemscore Cscore Regression-based scoring function Suite of scoring functions (ChemScore, DOCK, FlexX, GOLD, PMF) and consensus scoring tool... 

FlexX Automated docking program with incremental construction algorithm and regression-based scoring function... 

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