Sentence examples for binding conformations were generated from inspiring English sources

Finally, 100 possible binding conformations were generated by AutoDock run.

For every ligand-macromolecule docking a total of 10 different conformations were generated which later were analysed on the basis of their binding energy and force of attraction.

To investigate the inhibition of these synthesized compounds, ten docking conformations were generated, carefully analyzed and prioritized using a 3D-pharmacophore representation of the binding modes of the reference inhibitors, indomethacin and naproxen.

Conformations were generated using RDKit [49].

In all 10 cases similarly folded conformations were generated from the Open Eye Omega 3D-builder (with which the 3D-structures in ZINC were computed), implying that folding was intrinsic and not induced by protein binding.

Ligands were prepared using "prepare ligands" protocol and conformations were generated using "generate conformations" protocol.

Ten random conformations were generated and a final minimization was introduced to each docking poses.

Multiple ligand conformations were generated for the two compounds and docked using Glide XP (Schrodinger Inc).

Ligand conformations were generated using Omega as described in ref (32).

If a fragment is not found, conformations are generated using a stochastic conformation search algorithm available in Moe.

Conformations are generated using the torsion-driving approach from a set of predefined allowed torsion angles.