BioSolveIT GmbH - FlexX-Ensemble

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