Sentence examples for basis of the docking from inspiring English sources

The final structure was chosen on the basis of the docking score and presumed to represent the spatially correct docking.

On the basis of the docking results obtained using a dataset of 63 complexes representing 20 different proteins, the authors proposed the minimal rotation hypothesis.

On the basis of the docking screens, the positioning of the crystallographic phosphate in the active site of Ms0025, and the structural similarity to Lmo2620, we inferred that Ms0025 and Mag6390 may recognize phosphorylated or carboxylated sugar lactones.

Moreover, a molecular model for the binding between compound 2v and the active site of p50 was provided on the basis of the computational docking results.

On the basis of the molecular docking of this compound to EBNA1, a fragment scaffold (the scaffold listed in Fig. 6B) was hypothesized to be the functional moiety for EBNA1 inhibition.

Besides the data on the H191R mutation in figure 6B, the observed difference in kinetics and inhibitory constants between the different mutants cannot reliably be predicted on the basis of the computer docking study performed in this study.

Zanamivir derivative 8a having an extended (piperazinocarbonyl propyl substituent at the internal N-position of the guanidino group is designed as a possible inhibitor on the basis of computer docking to the open form of N1 subtype neuraminidase.

A series of 1- 1H-1,2,4-triazol-1-yl -2- 2,4-difluorophenyl -3-substituted-2-propanols (5a–5y) which are analogues of fluconazole, have been designed and synthesized via Cu(I)-catalyzed azide–alkyne cycloaddition on the basis of computational docking experiments to the active site of the cytochrome P450 1- 1H-1,2,4-triazol-1-yl -2- 2,4-difluorophenyl -3-substituted-2-propanols

For example, on the basis of the NMR and docking studies, we found that (R --mecamylamine binds to the α4-TM3-intR --mecamylaminet the (α4)3(β2)2-TMD that is not found foR --mecamylamineine.

On the basis of molecular docking studies, it has been predicted that LFM-A13 binds to the catalytic site of the Plx1 kinase domain by using a GST-CDC25 substrate peptide interaction.

Here, a series of monocationic compounds was designed on the basis of docking experiments using the crystal structures of 1a,b bound to nNOS.