Sentence examples for docking outcomes from inspiring English sources
Despite of the thermodynamically favorable interaction docking outcomes for each experiment showed no cluster formation (Figure 7B and 7D).
On the contrary, the false-negative AutoDock (ADVina) docking outcomes with significantly higher ΔGbind values ranging from −4.32 (−4.92) to −3.06 (−2.7) kcal*mol−1 were determined for five chemical structures, including compounds 10 (choline), 20, 36, 79, and 85, respectively.
Design of experiments (DoE) was applied to investigate the influence of adjustable parameters in FRED on the outcome of docking, using full factorial parameter designs [35].
A standard rigid-flexible docking technique produced two main outcomes: a particular conformational sampling as a docking pose of the chemical compound with the ChT1 transport channel; and a scoring function (ΔGbind) depicting the protein-ligand interaction strength.
The PatchDock' model was the most perturbed, as compared to the outcome of the docking routine, because of the manual editing, which might explain the pronounced effect of energy minimization.
The outcome of the docking study helped to understand the binding mechanism of compounds with BChE.
In this study, we systematically examine the outcome of molecular docking using different box sizes that depend on the R g of query ligands.
In order to rationalise the outcomes of the inhibition data, docking simulations of the ligands were performed on the experimentally determined structure of 11β-HSD1.
Although all of these compounds dock in the same pocket in the CANTD, their binding seems to have different outcomes, either disrupting the assembly of immature VLPs or blocking core condensation.
No docking boats at the dock.
