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Exact(5)
Resolved water molecules were discarded, and the structure was centered using the co-crystallized ligand as the center of the receptor grid generated for each protein structure.
Of these, 121 molecular dimers were used in this study, whereas four molecules were discarded because of failures to optimize them with the chosen DFT methods.
Ligands covalently bonded to protein or those having unreasonably close contacts with water molecules were discarded (distance of the water oxygen atom toward any ligand heavy atom shorter than the sum of their vdW radii multiplied by a factor f; for carbon atoms f = 0.891, for all others f = 0.8).
Additionally, some molecules were discarded as they did not start with the ATG codon (7.44% for Mus musculus and 0.99% for Rattus norvegicus).
They returned 35.7% of the highly active inhibitors, respectively, and 57.1% (Hypo01) or 50.0% (Hypo06) of the medium active inhibitors, while all confirmed inactive molecules were discarded.
Similar(55)
If this happens over several iterations, these molecules are discarded from the exploration process.
The beads with the undesired molecules are discarded and the second PEG solution is added to the precipitation reaction solution, still containing all DNA molecules shorter than the upper length cut-off.
An entry with DNA/RNA molecules was discarded.
Library molecules that bind to the target are retained and amplified by PCR, while nonbinding library molecules are discarded.
In mouse, the process was found to be random, in which many mtDNA molecules are discarded and only a few are transmitted to primordial germ cells (Jenuth et al. 1996).
Redundant and identical macromolecule chains with non-essential co-factors, ions, water molecules and ligands were discarded.
More suggestions(15)
species were discarded
sequences were discarded
particles were discarded
pathways were discarded
molecules were compared
molecules were considered
molecules were collected
molecules were produced
molecules were discovered
molecules were preserved
molecules were chosen
molecules were used
molecules were selected
molecules were shown
molecules were retained
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