Sentence examples for using the molecular docking from inspiring English sources

Twenty-two HLA-B*57 01 HLA-B*57 01inders were identified using the molecular docking protocol.

The binding mode of this compound in tubulin was predicted using the molecular docking simulation.

In this paper, we present a scalable, reusable platform to choreograph large virtual screening experiments over a computational grid using the molecular docking simulation software DOCK.

We modeled the bilirubin binding using the molecular docking software GOLD [ 63].

The antibody-antigen complex models were generated using the molecular docking that predicted the most favorable binding interaction.

The antibody-antigen docking analyses were conducted using the molecular docking and visual screening program AutoDock vina [ 40].

We use the molecular docking screening to select ligands, and then we apply molecular dynamics (MD) simulation to investigate variations from protein ligand interactions.

As part of an evaluation of different approaches to predict compound affinity for nuclear hormone receptors, we used the molecular docking program GOLD and a hybrid scoring scheme based on similarity weighted GoldScores to predict potential PXR agonists in the ToxCast database of pesticides and other industrial chemicals.

RMSD was lower than 2Å, indicating that the methodology used in the molecular docking simulation is appropriate.

This 3D model together with the reported structure of Diva [22] were used in the molecular docking protocol, which also included information from the NMR data on the interacting surface in Diva as experimental restraints (Materials and Methods).

Then, the Accelrys Discovery Studio 2.5 (DS 2.5) was used for the molecular docking selection.