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DUD-E already provides a single conformer with three-dimensional coordinates for all actives and decoys.
The median change in rank is shown over 1000 experiments for all actives of the NRLIST PR-target (NRLIStargetet with the most active ligands) and MACCS fingerprints.
The enrichment factors were then averaged for all actives of a target that were used as queries and finally averaged to provide the average performance of the method.
Table 1 The NRLiSt subset with IC50 data for all actives Protein target # Actives # Inactives AR− 179 179 ERα- 74 434 ERα+ 102 132 ERβ+ 70 70 GR− 204 295 GR+ 74 369 PR− 269 269 PR+ 74 531 RARα− 41 133 RXRα− 114 210 '+' after a target name means actives (resp. inactives) have an agonist (resp. antagonist) effect.
The search conditions enrichment factor calculation procedure were chosen to reproduce those described for the previous benchmarking [11]; through conducting the searches using the lowest energy conformer of each active, while excluding the query active from the results, followed by the calculation of the averaged enrichment factor for all actives.
Broad screening of our compound library against PRC2 using this assay revealed the IC50 values obtained for all actives to be dependent on peptide substrate concentration (data not shown), further confirming a substrate competitive inhibitory mode for this chemotype.
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For all the active fibers, only α-form iPP transcrystallites were observed at the fiber/matrix interface.
Canvas @ Yale is now the official system for all active courses.
Yale will fully implement Canvas for all active courses by summer 2017.
GovPX Treasury benchmark intraday prices for all active and off-the-run treasury issues.
In vivo studies showed potent, prolonged analgesia in comparison to controls for all active treatments.
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