Sentence examples for by a computational docking from inspiring English sources

The orientation of glimepiride and glibenclamide in the active site of the enzyme is shown by a computational docking model.

The anticipated analogy of these four compounds was evaluated by a computational docking study with the flexible docking program Fleksy.

A computational docking study was carried out to investigate the mechanism of the isozyme selectivity.

A computational docking study was carried out to investigate the mechanism of the inhibitory effect.

A computational docking simulation of PI3K and FK-A11 was carried out using the predicted PI3K-FK228 complex structure previously described.

Although a direct experimental approach to determine solely the affinity of a substrate is not available, a computational docking study of closely related OGp analogues was insightful.

Together, these observations support the plausibility of a binding mode predicted by the computational docking exercise.

Additional work will be necessary to determine whether fatty acid inhibition works via the mechanism suggested by the computational docking and MD simulations or through an alternative mechanism.

Analysis by computational docking and simulation indicated that while 13-1-a can form two hydrogen bonds with leucine 83 (L83), 13-1-e forms an additional hydrogen bond with the backbone of glutamic acid 81 (E81) in CDK2.

The variety of Smac peptides was filtered by computational docking.

Comparison of all variant activities on each substrate indicated different binding modes for the three aromatic substrates, supported by computational docking.