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Unfortunately, that approach quantifies a false influence of the boundary scheme on the resultant interior dispersive and dissipative consequences of the compound template.
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In searching for possible metabolic protein targets for known antibacterial compounds, template structures were chosen from PDB crystal structures that included the compound bound to a protein.
The FPAScore [ 25] (minimization of free energy between each compound and template protein) were computed ten times for each compound.
Docking between the screened compounds and template proteins was performed using ChooseLD [ 25].
For compounds, the item template shows the compound name together with a small image of the compound structure and a 3-star status that indicates whether the compound has been checked manually by the ChEBI team.
The compounds were templated on a conformationally restricted amino piperidinone carboxylate scaffold.
The title compound is a template free cobalt phosphate.
It is vital to choose a template compound at this stage [20].
For a given compound, the example template generates an HTML list of its chemical or other roles.
Clinical data confirm that UK-371,800 has markedly superior human pharmacokinetics to a previously-described higher molecular weight achiral analogue in this template (compound 1).
a) Core structure of danuravir derivatives with marked points used for alignment, b) Ligand-based alignment by using most active compound 32 as template, c) Structure-based alignment using cognate ligand of 3QOZ.pdb as reference.
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