Sentence examples for multiple ligand conformations from inspiring English sources

Fig. 1 Correlation between the radii of gyration calculated using a single and multiple ligand conformations.

All other docking programs take the input ligand conformation and re-generate multiple ligand conformations during the search process.

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

VUF 10085 was built using the LigPrep module from the Schrodinger Glide suite (Schrodinger Inc .. Multiple ligand conformations were generated for the compound and docked using Glide XP (Schrodinger Inc., Portland, OR, USA).

We then propose a new method called multiple instance regression based scoring (MIRS) that incorporates unbound ligand conformations using multiple scoring functions.

It samples the ligand binding poses by enumerating all possible multiple-points matches between pharmacophores of an ensemble of pre-generated ligand conformations and protein-based pharmacophores.

Balloon is a method of conformer ensemble generation for ligands that aims to reproduce protein-bound ligand conformations [32].

The calculations were carried out for the ligand conformations.

The study shows utility of using explicit fragment conformations to recapitulate protein-bound ligand conformations.

Diversity of ligand conformations is an important consideration for ligand docking studies.

The second comparison is the ability of the method to produce ligand conformations within a specified RMSD value to the native conformation of ligands in protein ligand complexes.