Sentence examples for plausible poses from inspiring English sources
The resulting conformations of the studied compounds were analyzed and the most plausible poses were selected based on their ability to create similar interactions as the one of the reference inhibitor.
On the other hand, ligand-based interaction maps have been conducted from some drug classes that show different substrate/inhibitor activity towards SULT1A1.Finally, highly active substrates and inhibitors have been docked into the enzyme using GOLD [5], and subsequently molecular interaction fields have been developed for the most plausible poses.
Both approaches have to inspect the ligand's plausible poses around a binding site, but local docking reduces the search space on the target's surface and, thus, the required computing time.
This was for instance the case of Hbp and its identified hit: when its plausible pose given by FlexX was re-scored by the other programs, the rank of the molecule was improved, going from 14 to 4 with Glide, from 265 to 61 with Surflex and from 368 to 90 with Gold.
Plausible global poses are found out by matching signatures of observed features with signatures of global map features.
We performed docking calculations with dimeric IL-8 in order to explore if the binding pose found for different GAGs on monomeric IL-8 is also a plausible binding pose for GAGs on the IL-8 dimer.
The selection of most the plausible structural pose(s) was done by observation of the energy minimization score results.
Typically, docking simulations do not generate a single model rather multiple plausible low energy poses.
The molecular revision, appropriately interpreted, poses a plausible origination scenario for the origins of tiger subspecies with conservation implications for their past, present and future.
Vmusc-based estimates are similarly robust, with the high rates of muscle activation, and hence locomotor cost that are expected for the range of plausible musculoskeletal anatomy and poses in these species.
We found that all plausible and highly scoring poses put the ligands exactly where the tripeptide tail in the above complex structure is (Fig. 3c).
