Sentence examples for molecules were docked from inspiring English sources

All the compounds were (which are showing TB activity, i.e., 5d, 5e, 5f, 5g, 5i, 5l docked by using Autodock 4.2 software [26 29]. All the molecules were docked individually in Autodock 4.2.

1439 molecules were docked and 18 were selective to the L. mexicana arginase.

The ligand and decoy molecules were docked into mSUCNR1, represented as pre-calculated potential grids and then sorted according to their ICM VLS scores.

The molecules were docked in the active site of PDE6 and analyzed the probable reasons for selectivity of these molecules towards PDE5 over PDE6.

The molecules were docked in the ligand binding domains of the ERα-antagonist and ERβ-agonist crystal structures to evaluate the potential of the molecules to interact with the receptors.

The dataset molecules were docked into the active site of Plk1, which shows acceptable hydrogen bond interactions with residues Cys133, Asp194, Glu131, Lys82 and Glu140 and also shows further hydrogen bond interactions with hydrophobic residues Cys67, Leu59 and Arg136.

A database with about 5300 molecules was docked into this cavity.

Each of the top 10000 (pharmacophore) molecules was docked 30 times.

Subset of drug-like molecules was docked into the PA-IIL binding site by Autodock Vina [2] and Dock 6 [3].

New molecules are docked directly into the binding site, with their highest scoring poses serving as the prediction of binding geometry and the corresponding score being the predicted affinity.

Three-dimensional virtual screening, whereby a large number of small molecules are docked into the three-dimensional model of a protein receptor, is an important tool in the field of drug discovery and optimisation.