Sentence examples for flexible docking from inspiring English sources

All docking studies described here involved flexible docking of the ligand to the rigid receptor, both of which were derived from the complex crystal structure.

Inducted Fit is a flexible docking method that may consider the flexibilities of both the side chains of protein resides and small molecules during docking simulation.

We performed the dockings as Monte Carlo simulated annealing-based flexible docking of the ligands into the receptor, using the automated docking as incorporated in MOE.

The modified structure so obtained was used for all the flexible docking studies while only NEMO chains were used for performing semi-flexible dockings.

Flexible docking results indicate that proper representation of the residues' flexibility is critical for reasonable description of binding of the structurally diverse inhibitors.

We have applied the flexible docking protocol available in the program MolDock [ 27], wherein the flexibility of the ligand is simulated.

Specifically, we carried out a flexible docking of quinine to ggTas2r1 model.

With this model, a flexible docking study is performed and the results indicate that BMT has narrow substrate specificity.

The library had 128 peptide ligands and was screened by flexible docking and molecular dynamics simulation.

A flexible docking program was used to investigate the interactions between the receptor and the new ligands.

Recent improvements in flexible docking technology may lead to a bigger role for computational methods in lead discovery.