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FlexX-Ensemble – example
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BioSolveIT
The Premier Scientific Solution Provider
experiment
All ligands of the test data set were docked into the united protein structure description generated from the ensemble giving one list of predictions which is ordered by the binding energy.

For comparison with FlexX all ligands were placed sequentially into all ensemble structures, the particular solutions were merged and resorted by score.

results
In the table below the RMSD for the first solution, the best solution within the top ten predictions and the solution with smallest RMSD to the reference structure is shown. Each row in the color coded matrices corresponds to a ligand. The first column contains the results for FlexX-Ensemble, the second the predictions in the merged list of FlexX and the other rows the results of the separate docking with FlexX into the particular protein structures of the ensemble.

Ensemble Top Rank Top 10 Best Prediction
Aldose Reductase
Alpha-Momorcharin
Carboanhydrase II
Carboxypeptidase
Dihydrofolate Reductase
DHFR reduces ensemble
Isocitrate Dehydrogenase
Mandelate Racemase
Ricin
Seryl TRNA Synthetase
Trypsin


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Last modified Monday, 05. Jul 2010 13:57 CEST by WebMaster