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In addition, the results based on the same reference complex as used for IFP are shown.
Therefore, multiple results are shown for TIFP: native = ranking based on the same reference complex as for IFP; best = ranking based on the reference complex that gave the best results (AUC based); average: averaged values of all individual rankings.
Rigid designation does not require direct reference; complex theoretical expressions, such as 'H2O', may, as we saw, also be rigid designators.
Multiple reference complexes were used (all that were also applied for PADIF and IFP), resulting in one similarity based ranking for each reference complex.
The correctness of analytical results and series convergence behavior have been conclusively investigated through numerical tests comparing reference complex solutions with truncated series representations.
Most of the newly synthesized metallodendrimers showed enhanced ECL intensities compared to the reference complex, [Ru o-phen 3](PF6)2.
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For PADIF, a multiple reference scoring was employed (reference complexes in Additional file 1: S3).
For each protein, appropriate reference complexes were selected from the PDB.
For a suited subset of 61 of these 85 complexes, appropriate reference complexes were selected from the Protein Data Bank (PDB) [37].
Here, the ligands in the reference complexes are also potent, showing both nonpolar interactions and hydrogen bonds.
For the datasets of the DUD, all used reference complexes were rescored using GOLD after the necessary preparation as described above.
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