Sentence examples for a docking score of from inspiring English sources

Using molecular docking study, we proposed that the synthesized thiophene scaffolds can successfully dock into the inhibitor binding pockets of monoamine oxidase B than A. In this series, 3-[4- (dimethyl amino) phenyl]-1- thiophen-2-yl) phenyl]-1- thiophen-2-ylwed a docking score of −8.46 kcal/mol and calculated inhibition constant of about 0.64 µM towards the active site of MAO-B.

The NE10790 has a docking score of −6.10 kcal/mol.

The negative binder which ideally does not bind to a ZFP 5' TATGTTTAT 3' shows a docking score of -113.6 whereas the wild type 5' GCGTGGCGC 3' shows a docking score of -143.

Therefore, a docking score of −9.7 or lower would be indicative of an effective interaction with Pg-p.

Indeed, the most favorable binding pose (pose 3-a, docking score of –4.9 kcal mol 1) for ligand 3 proposed by docking closely resembled the pose of ligand 7 (Fig. 6b), which forms two hydrogen bonds with N140 through the dihydroquinazolinone scaffold and buries a methoxy group at the bottom of the pocket.

In all, an interactome of 44 ligands towards 48 protein pockets were generated in the form of a docking score matrix of 48×44 elements.

Both the focused-set and random-set compounds were docked, and the top hits were selected using a docking score cutoff value equal to the docking score of the native ligand in each crystal structure.

We explored how each modification on the ouabain structure affects binding energy (evaluated in the form of a docking score) and orientation relative to ouabain's structure in the cocrystal (evaluated in terms of a root-mean-square-deviation, RMSD) (Table 2).

The docking results show NTS with an average docking score of −7.86 kcal/mol (Fig.  4A), human PGRN588 593 of −9.041 kcal/mol (Fig.  4B) and mouse Pgrn584 589 of −6.85 kcal/mol (Fig. 4C).

There was not a noticeable difference between the docking score of Withaferin A and Withanone after the docking and after the MD simulations.

The same target 5' GGGGGGGGG 3' has a high negative docking score -150.34 revealing very high binding strength with respect to 5' GTAGTAGTA 3' which has a less negative docking score of -125.75 revealing low binding affinity (Table 2).