Sentence examples for binding modes were predicted from inspiring English sources

Preliminary SARs was established for XZH-5 and its derivatives; and the binding modes were predicted by molecular docking.

Orientation in two binding modes is predicted, consistent with the two products observed (PBAld and PBA).

In second stage, protein-DNA binding mode is predicted by using the prediction results of the previous stage.

The possible HSA paeoniflorin binding mode was predicted by molecular docking software AutoDock.

We present examples of in silico discoveries of tyrosine kinase inhibitors and bromodomain antagonists whose binding mode was predicted by automated docking and further corroborated by MD simulations with final validation by X-ray crystallography.

For all short-listed core fragments, more than one binding mode was predicted for the kinases in the docking panel.

A similar "folded-over" binding mode was predicted for Raltegravir docked in the HIV-1 integrase active site in the absence of viral DNA, using computational methods.

The predicted binding modes were able to rationalize the experimental results in most cases.

Ligand binding modes were analyzed using LigandScout 3 software (www.inteligand.com).

When comparing the results on predicting different modes of action, binding interactions were predicted with higher accuracy than activation and inhibition interactions.

The predicted binding mode was confirmed by X-ray crystallography.