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In order to avoid threats related to the use of a single group, the four treatments (use case template structures) were used for all the subjects.
The template structures were superimposed using Sybyl 8.0 (Tripos Inc., St. Louise, Missouri, 63144, USA).
Eleven template structures were selected with E-values ranging from 10−20 to 10−24 for subsequent modeling.
Secondary structure assignments for the template structures were generated from their PDB coordinates using Stride software [46].
The known template structures were searched in the PDB.
The template structures were selected on the basis of highest sequence similarities.
Similar(48)
Positions of ligands on superimposed template structures are then clustered into consensus binding sites.
Thus, in order to improve the success rate of computational full-sequence design methods, we recommend that multiple template structures are used.
Although producing accurate models remains a challenge when only distantly related template structures are available, it has been suggested that sequence alignment is the bottleneck in this process, as quite accurate models can be produced if a "perfect" sequence alignment is known.
The secondary structures of template structures are assigned by DSSP [68].
A set of potential template structures was created using five GPCRs with experimental structures (Table 1).
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