Sentence examples for computational docking approach from inspiring English sources

Results from this study will form the basis for establishing an efficient computational docking approach for c-Met type II inhibitors design.

Insights into binding can guide computational docking approaches that test the fit of different structures onto kinases as a new means of substrate finding.

To validate the drug targetability of our proposed active binding site in gH-gL, we have repositioned some of the most promising in vitro, in vivo validated anti-herpes molecules onto the proposed binding site of gH-gL complex in a computational docking simulation approach.

Computational molecular docking approaches with highly selective agonists and antagonists will be available for each protein that will have minimal side effects [20].

To ameliorate this chemists will need to use computational ligand docking approaches and/or synthetic production of large numbers of probes for subsequent screening of highly selective probes.

Previous work in our research group identified substituted pyrrol-2-ones as potential blockers of the interaction of annexin A2 with S100A10, 10 using a random docking approach to computational pre-selection of the compounds that were tested biochemically.

The crystal structures of Tud9, Tud10-11, and the modeled Tud7 and Tud8 structures were then placed into the SAXS-generated envelope using a combined approach of computational docking and manual adjustment.

The amyloid pharmacophore was further refined by iterative approaches of computational docking and experimental testing.

Computational analysis based on a molecular docking approach underlined the potential structural requirements for simultaneously targeting both proteins' allosteric sites.

Predictions of the three-dimensional (3D) structures of the complexes between phosphoinositide 3-kinase (PI3K) and two inhibitors were conducted using computational docking and the ligand-based drug design approach.

To understand the binding configuration of capsaicin and interactions between capsaicin and TRPV1, a hybrid approach that iteratively combines computational docking and functional studies was developed in 2015 (Yang et al., 2015).