Sentence examples for molecular docking processes from inspiring English sources

The main contribution of our article is FReDoWS, a workflow-based methodology to automate the molecular docking processes using a FFR model.

In the molecular docking process, the receptor protein was considered to be rigid, and the ligand compounds were regarded as being flexible [36].

In the IVS method, a molecular docking process is employed to screen a protein database for a query ligand, and then an enriched subset containing possible targets of the ligand is provided.

In molecular docking process, the binding energy score is used to evaluate binding affinity between protein receptors and ligands.

Unlike conventional virtual screening, ensemble docking is able to address the degree of freedom during molecular docking process and hence increase the chances of better hit for potential inhibitor.

We calculated the binding energy of the different ligands for hPR A, hPR B, and hPR AB, and the molecular docking process was performed according to the method described by Mukharjee and Majumder.

It should be remarked here that only slightly difference between p17.8 and p17.3 was observed with a limitation of receptor rigidity in molecular docking in the screening process.

The process of molecular docking is to search conformations of the proteins and the ligands with lowest energy.

Accelrys Discovery Studio 2.5 (Dsoftwareftwase was used to process the molecular docking produced in the CHARMm force field [ 29] by LigandFit, a receptor-rigid docking algorithm program [ 30].

However, since both protein and ligand are flexible molecules, the concept is no longer adequate as during the process of molecular docking both ligand and protein adjust their conformation in order to achieve the best protein-ligand fit.

Along with VinaXB, XBSF is also suitable for a wide array of molecular docking programs and the virtual screening process.