Sentence examples for computational docking analysis from inspiring English sources

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

For the design of the new analogs, we took a structure-based design approach based on the X-ray crystal structure of colchicine-tubulin complex (PDB: 4O2B) and computational docking analysis using the AutoDock Vina program.

Moreover, computational docking analysis suggested that the long alkyl chain interacted with the hydrophobic region on the surface of the ER, which is a binding site of helix 12 and coactivator.

The computational docking analysis suggested that the tertiary amine at the meta position of the phenylurea formed a more stable interaction with residues in the back pocket of Aurora-A than in Aurora-B, a possible explanation for the observed discrepancy in the selectivity.

For this reason, we performed computational docking analysis of OT molecules in OTR binding sites.

Computational docking analysis shows that orlistat binds to the ligand binding site in TE, and the cocrystal structure of human FASN TE with orlistat (ID: 2PX6) shows that orlistat is indeed present in the active site of TE.

The computational small molecule-protein docking analysis illustrated the possible interaction between compound 9 and RNA polymerase II.

Analysis by computational docking and simulation indicated that while 13-1-a can form two hydrogen bonds with leucine 83 (L83), 13-1-e forms an additional hydrogen bond with the backbone of glutamic acid 81 (E81) in CDK2.

Computational docking studies and site-directed mutagenesis analysis identified key residues within PXR's ligand-binding pocket that interact with BPA.

Computational biology gives us the in silico validation and docking analysis opportunity before further step.

The variety of Smac peptides was filtered by computational docking.