Sentence examples for binding conformers of compounds from inspiring English sources
The energetically most favorable binding conformers of compounds 5D9 and 1A8 docked in FMDV 3Dpol are shown in Figures 8B and 8C, respectively.
Because the 3-D similarity comparison between compounds requires conformers of the compounds, the 3-D clustering algorithm was also applied to the conformers, resulting in clusters of conformers.
The lowest energy conformer of compound 1 obtained from random search was used as template for alignment.
Note that the "all-conformer-pair" approach effectively treats multiple conformers of a compound as individual compounds.
The search of 249,242 conformers of 15080 compounds takes almost 20 minutes.
Phase findmatches was used to generate conformers of the compounds on the fly on screening the active and decoy sets.
The cycle of binding, conformer removal and equilibrium shifting repeats ultimately resulting in the re-weighting of all conformers in the ensemble.
LID stands for the local conformer identifier, which represents different conformers of a compound.
LID stands for the local identifier, which represents different conformers of a compound.
The interactive docking method was carried out for all the conformers of each compound in the selected active site.
Multiple 3D conformations of all compounds were generated using OMEGA2 (OpenEye Scientific Software Inc ., with a threshold RMS distance of 0.5 per conformer, and a maximum of 200 conformers for each molecule; 92 conformations were selected for hit compound 1, and 32 conformations for analogue 57 in the initial experiment to determine the bioactive conformation of compound 1.
