Sentence examples for docking strategies from inspiring English sources

Regarding the sampling aspect, protein flexibility could be partially considered by using ensemble docking or induced-fit docking strategies.

For example, the side chains of the residues in the active site can be treated to be flexible with the induced-fit docking strategies (Sherman et al. 2006).

While small-scale protein side-chain movements are now accounted for in many state-of-the-art docking strategies, the explicit modelling of large-scale protein motions such as loop movements in kinase domains is still a challenging task.

In this work, binding of garlic component-Diallysulfide (DAS) with major human blood transport protein, Human Serum Albumin HSAandand its anti- amyloidogenic behavior has been studied by utilizing various spectroscopic and molecular docking strategies.

Notably, this fast protein-ligand docking strategy is appropriate for use in a VS workflow, where other more sophisticated and accurate protein-ligand docking strategies, such as induced-fit docking, are inapplicable [44].

Docking strategies can utilize experimental or modeled protein structures to aid in the discovery new lead compounds for drug design.

Detailed analysis shows that in about half of the cases, the multi-objective docking strategy outperforms all the single-objective dockings.

Additional file 1: The RMSD results of dockings on the 134 complexes of GOLD test set with different docking strategy; the detailed steps of the genetic algorithm used in this study.

Thirdly, docking strategy was used to screen the remained top 10000 compounds.

In the present research, to optimize the development of new FXa inhibitors, docking strategy and ligand-based pharmacophore were used in combination to identify the novel potential FXa inhibitors.

We identified a class 2 docking domain in cyanobacterial PKSs and determined crystal structures for two docking domain pairs, revealing a distinct class 2 docking strategy for promoting intermediate transfer.