Sentence examples for binding poses in two from inspiring English sources

We docked PXN into the ELIC pore and identified possible binding poses in two regions: above F16′ and close to position 6′.

Although triclosan displayed slightly altered binding poses in the different parasitic DHFRs, the inhibitor showed the same interactions with all four DHFRs, indicating comparable affinity (binding free energies in the range −7.24 and −7.56 kcal/mol).

We regard the top three TCM candidates, Solapalmitine, Isodesacetyluvaricin, and Budmunchiamine L5, as potential compounds and further analyze the binding poses in ApoE4 protein structure.

In every steps of serial virtual screening, one candidate was estimated and ranked based on its influence on the network efficiency of clotting cascade network instead of the scoring functions of these binding poses on one target as used in conventional virtual screening methods.

Among the predicted binding poses, two distinct binding orientations of the steroid ring were observed: The positioning of 2 was similar to the experimentally determined binding mode of MFA-1 in 3bej.

The scoring functions are generally used in a qualitative manner to rank ligand binding poses and in doing so estimate the free energy of binding.

We compared the performance of PharmDock in predicting the ligand binding poses with the results of seven widely used docking programs evaluated by Plewczynski et al. on the PDBbind refined set [31].

Interestingly, the proposed binding poses of epibatidine resemble the two docking poses that we obtained for compound 4. In the 'up orientation', epibatidine's basic nitrogen atom is accommodated by the aromatic cavity whereas in the 'down orientation' the aromatic chloro-pyridinyl moiety is orientated toward the aromatic side chains.

Again, this question was posed in two formats.

Two binding poses have been obtained for compound 4 in complex with the chimeric α7/Ls-AChBP protein crystal structure (Fig. 7A and B).

Predicted binding poses of triclosan (in purple) bound to the active site of DHFRs.