Sentence examples for favorable docking from inspiring English sources

There was better correspondence between the docking and crystallographic poses of the docking-derived fragments, reflecting both their selection on the basis of highly favorable docking scores, and their affinities, which were typically higher than those of the NMR-derived hits.

Docking poses and experimental dose-response curves of molecules with the favorable docking scores are reported in Fig. 5. Epiquinidine establishes two H-bond interactions with N247 carbonyl through the ammonium and the hydroxyl groups, π-π stacking interaction with F181 and hydrophobic interactions with L185 (distance of 3.1 Å).

The molecular docking studies of the thioxoquinazoline derivatives with the human cyclin dependent kinase showed several interactions and have favorable docking free energies.

Specifically, R705 and E736 form hydrogen bonds with the hydroxyl group of Y1016, and W731 provides a favorable docking surface for the aromatic ring of Y1016.

Molecular modeling revealed that residue W141 in HDAC8 is replaced by L141 in HDAC1, and this results in less favorable docking of MSP in the active site (Supplementary Figure 7).

The computational analysis revealed that according to binding energy, the most favorable docking solutions suggested placement of curcumin into the hydrophobic-binding pocket (site 4) of RNase L. Several docking solutions with a comparable score are also mentioned (Table 1).

Overall, DB04860 (isatoribine) afforded extremely favorable XP docking results with HLA-B*57 01 HLA-B*57 01 when P2 (docked10.5 kcal/mol, eM: − 64.6 kcal/mol) and P3 (DS: − 11.2 kcal/mol, eM: − 53.2 kcal/mol).

Quinine analogue (8α,9S -6′-Methoxycinchonan-9-amine 8α,9S -6′-Methoxycinchonan-9-amine 8α,9S -6′-Methoxycinchonan-9-amine 8α,9S -6′-Methoxycinchonan-9-amine 8α,9S -6′-Methoxycinchonan-9-amine

Despite of the thermodynamically favorable interaction docking outcomes for each experiment showed no cluster formation (Figure 7B and 7D).

Notably, the loss of π π stacking does not appear to significantly impact the binding mode stability as the measured XP DS and eM scores were still extremely favorable when docking with P1 at − 9.4 and − 55.0 kcal/mol, respectively (Table 2).

This compound was observed to have very favorable DS under all docking conditions with DS ranging from − 9 to − 11 kcal/mol (Table 2).