Sentence examples for docking analysis of the from inspiring English sources

In this study, a molecular docking analysis of the structures of more than 127,000 organic compounds contained in the National Cancer Institute database was performed to find and score molecules that are complementary to ALR2.

Docking analysis of the crystal structure of ENR performed by using Surflex-Dock in Sybyl-X 2.0 software indicates the occupation of pyrrolyl substituted aryloxy 1,3,4-thiadiazole into hydrophobic pocket of InhA enzyme.

The molecular modeling and the docking analysis of the substrate suggest that the enhancement of polar contacts or positive charges at the 134 site contribute to the interaction of the enzyme with the substrate.

In silico docking analysis of the variant displays a dramatic conformational shift of cholecalciferol in the ligand binding pocket in comparison to the docked analysis of cholecalciferol with wild-type hVDR.

The work presented here includes a molecular docking analysis of the structure affinity relationship (SAR) between the receptor ATP-binding pocket and both the benzyl-desmethylated derivative of A-804598 and compound EFB.

Docking analysis of the tested compounds suggest that all LCAPs were consequently docked in their bent conformations, with synclinal C9 C10 torsion, and that they bind to 5-HT1A and 5-HT7 receptors in a similar way.

Docking analysis of these flavonols suggests that the cathecol group of the three compounds interact with Asp129, which is involved in metal bridge formation for the cofactors Mn2+A and Mn2+B in the active site of arginase.

Docking analysis of these active compounds with PTP1B showed the possible interaction modes of these biheterocyclic compounds with the active sites of PTP1B.

We have also performed computational docking analysis of these novel FtsZ inhibitors to identify their putative binding site.

In silico docking analysis of these compounds with PfTrxR revealed that 2,4-DNPS, 4-NBT and MD interact non-covalently with the intersubunit region of the enzyme.

Docking analysis of 28 to the ErmC′ structure and the competitive ligand binding assay revealed a non competitive model of inhibition.