Virtual docking studies on 14 AEDs indicated a range of docking energies that spanned approximately 40 kcal/mol, where the most stabilized energies were consistent with that of the previously identified AQP4 inhibitor acetazolamide.
This is evident in the range of docking scores we obtained for each compound across each of the five crystal structures [see Supplemental Material, Table 2 (doi:10.1289/ehp.1001930)], which also emphasizes that averaging methods to get a single score should not be used in these cases.
Although scoring accuracy and range of applications of computational docking has improved in the last years, resulting partially from increasing computing power, this method is far from excellence and still cannot be applied to practical tasks without in vitro and in vivo validation.
Here we have created a homology model of the RDL binding site and demonstrated that GABA and a range of GABA analogues can dock into this site with a range of potential interaction with binding site residues.
CADDSuite provides a wide range of tools for structure preparation, docking, QSAR and related topics.
Homology models of the three α1 adrenergic receptor subtypes and of a serotonin receptor subtype were then constructed using these methods These models were evaluated by docking a range of antagonists into them.
With the wide range of software for protein-protein docking available nowadays, it was impossible to use all.
Mubarak, his two sons Gamal and Alaa, his former interior minister, Habib al-Adly, and six senior police officers are all in the dock, facing a range of charges.
He did, however, know the range of draft value points he'd dock them: Goodell ruled that the Patriots would lose their first-round pick only if they made the playoffs.
Thus, class 2 docking domains are tools for rational bioengineering of a broad range of PKSs containing either class 1 or 2 docking domains.
