Sentence examples for using the docking model from inspiring English sources

Using the docking model of compound 1 bound to PKCθ as a model, structure-based drug design was employed and two regions were identified that could be explored for further optimization, i.e., (a) a hydrophilic region around Thr442, unique to PKC family, in the inner part of the hinge region, and (b) a lipophilic region at the forefront of the ethyl moiety.

A series of 64 CCR5 antagonists, 1-amino-2-phenyl-4- piperidin-1-yl -butanes, were docked into the putative binding site of the 3D model of CCR5 using the docking method, and the probable interaction model between CCR5 and the antagonists were obtained.

A realistic structure of the active GLP-1 – DPP-IV complex was modeled using the docking program PLANTS [1] to approach the geometries at the binding interface.

In order to decide the most probable of cross-linking network alternatives mentioned in FIG. 4 we used the unrefined docking model obtained using crystal structures of PTP-SL and ERK2, by positioning the phosphotyrosine of ERK2 lip into the active site of PTP-SL (see also [14]).

Figure 5C shows that use of these slower dissociation rate constants results in very large differences in total numbers of adaptors recruited using the two docking models.

Additionally, the docking studies using the homology model of FadD13 substantiate the observations of mutational studies.

Using the verified model, a docking study was performed with the substrate l-arabinitol, Zn2+ and NAD+.

First, we used a docking model of the irreversible inhibitor, Nafamostat, bound to the active site of HGFA in order to explore structure activity relationships (SAR).

We have previously executed three exhaustive docking experiments using the FFR model of InhA_wt and three ligands [ 28].

The output from AutoDock was used for docking model studies with PyMOL software (Smith et al. 2004).

Using the homology model, we performed computational docking of cadaverine to the orthosteric binding site.