Sentence examples for binding poses that are from inspiring English sources

The pharmacophore-based pose sampling and ranking scheme was deployed to efficiently filter out ligand binding poses that are unlikely to be the native binding pose.

Also, it is important to mention that compound 33 showed many docking poses that were far from the original binding site of ibuprofen compared to the active chemicals.

These docking studies identified a binding pose that would be expected on the basis of the pharmacophore upon which the helix mimetics were based.

Granisetron adopts a binding pose that partially overlaps, but is nearly perpendicular to serotonin.

There is only one case where the free energy calculations appear to be unable to unambiguously identify the most stable binding pose and that is ligand 6.

For all ligands, a binding pose that captures the main features of its interactions with BRD4(1) was among the results.

It is a means of post-processing docking results to rapidly eliminate poses and molecules that are not fully chemically compatible with the binding site.

This is consistent with a critical role of loop E in agonist recognition and a ligand-binding pose of serotonin that is nearly perpendicular to granisetron.

These compounds may indicate scaffolds that are prone to flipping their binding pose or selecting different protein conformations during hit expansion.

In this process, a large number of binding poses are computationally generated and then evaluated using a scoring function (SF), which is a mathematical or predictive model that produces a score representing binding stability of the pose.

United Nations must pass a resolution that is binding.