Sentence examples for ligand docking process from inspiring English sources

An alternative, and computationally less intensive approach, is to introduce protein side chain flexibility during the ligand docking process.

In this study we consider not only the docking itself, but also the whole workflow required for a vHTS campaign, which includes the preparation of receptors and ligands for the docking process (i.e., defining a binding pocket) and the parallelization of docking simulations.

Docking was performed by quantum-polarized ligand docking (QPLD) procedure [47] involves the QM-derived ligand atomic charges in the protein environment at the B3PW91/cc-pVTZ level.

For instance, a force may be applied to a hemagglutinin to study potential conformational changes or to a drug (ligand) to analyse the docking process in between a drug and a neuraminidase.

We mapped the whole docking process (voxelization, ligand rotation, FFTs and finding solutions) onto GPUs, and our implementation was able to use multiple GPUs and CPU cores (Shimoda et al., 2013).

The active site in hINMT has no ligand (other than SAH) and is an apo conformation that excludes ligands as part of the docking process.

The protein-ligand interactions of the poses obtained by the docking process (a maximum of 32 poses per ligand) were analyzed with LigandScout v2.03 (Inte:ligand GmbH, Vienna, Austria, http://www.inteligand.com/ligandscout) [68].

The protein-ligand recognition is usually performed using an approach in which the protein and the ligand are considered as complementary surfaces [15], or by executing the actual docking process and calculating the protein-ligand interaction energies [16].

We believe that the docking process can identify "bad ligands" through the variation of the binding energy.

This program makes use of predicted cavities during the docking process and identifies potential ligand-binding modes (see www.molegro.com for details).

Mobility of protein and ligand atoms is taken into account in the docking process simultaneously and equally.