Sentence examples for screening the conformational from inspiring English sources
The dockings were carried out using OpenEye's docking program FRED, [41] a rigid docking algorithm, which requires a pre-computed conformer ensemble for screening the conformational space of the ligands.
In the second paper, the authors describe large-scale docking simulations to screen for inhibitors of the conformational change of apolipoprotein E4 (ApoE4) that is thought to drive Alzheimer's pathogenesis.
In addition to the conformational screening of small molecules, the torsion potentials of the internal rotation and the energetics of weak intramolecular S⋯N, O⋯N, O⋯H and N⋯H nonbonded interactions stabilizing certain conformations are evaluated.
Molecular conformations are used in a wide range of virtual screening applications to represent the conformational flexibility of a molecule.
The reliability of the method depends on the conformational diversity screened for the protein of interest.
28 The new D2 receptor agonist pharmacophore model without excluded volumes was screened against a conformational import-generated ensemble of the D2 receptor ligands.
A colorimetric biosensor for DNA screening was designed based on the conformational changes of the horseradish peroxidase (HRP -mimicking DNAzyme.
The new refined pharmacophore model was screened against two conformational ensembles of D1 ligands that were generated with both MMFF(S) 51 (MOE) 41 and OPLS 52 (MacroModel) 53 force fields, using Born solvation (water).
The new refined pharmacophore model was screened against two conformational ensembles of D2 ligands (structures shown in Figure 1; for a full account of the set, see reference 28) generated with both MOE 58 (mmffs) 71 and MacroModel 72 (OPLS) 73 software and Born solvation (water).
The conformation-specific ucGRP mAb was raised in BALB/c mice and postimmune sera were screened for their conformational affinity toward synthetic c and ucGRP31-54 peptides.
Thus, beside the obvious use of ICCRs in drug screening, they could be valuable to dissect the conformational changes induced by ligands.
