Exact(15)
All compounds from this series tested to date are antagonists which bind with high affinity.
Processing all compounds from the two datasets requires 114 h of computing time (<1 day of wall-clock time).
The ROC scores are calculated using all compounds from the percent inhibition data set with actives defined as pIC50 > 5.5.
The commercially available syringe volume is 10 mL, which might not be sufficient for eluting all compounds from a separation column.
After this initial models evaluation, all compounds from a particular group of molecules (actives, true inactives, DUDs, and ZINC) were docked into the constructed homology models and crystal structures.
The effect of chain length on phase behavior is highlighted by the formation of two mesophases, for all compounds from the pentanoate to the octadecanoate whilst for the longer chain adducts, nc = 9 20, inclusive, only a single liquid crystalline phase was observed in the region of 358 403 K.
Similar(45)
To test this hypothesis, we docked all the compounds from the ToxCast database to all five hPXR crystal structures and scored the complexes using GoldScore and hybrid scoring functions.
First, we created a scaffold-based library by collecting all the compounds from CNC-AMS that contain the same cyclic scaffold as Sunitinib.
While the present study was in progress, the ToxCast initiative generated data on all the compounds from the NIH National Institutes of Health Chemical Genomics Centerer (NCGC) (Judson et al. 2010).
An exciting prospect for all these compounds from the 4f perspective, would be the inclusion of more magnetically "interesting" ions, such as DyIII or GdIII, though these would require changes in ligands to balance charges where CeIV is involved.
All compounds exhibited from moderate to high antiplasmodial activities.
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