Sentence examples for molecular docking methodology from inspiring English sources

As we noted in our proof-of-concept study [44], there appears to be an inconsistent application of the molecular docking methodology when studying HLA systems.

The main advantages of using molecular docking methodology are to analyse the binding modes of the ligand with the target, compare binding energies of various ligands, and estimate stability of docked ligand-target complexes.

Before starting the molecular docking studies, the docking methodology was validated by redocking the ligand (that had cocrystallized with the hCA II enzyme 3K34).

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

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

To address this problem, in this article we describe FReDoWS (Flexible-Receptor Docking Workflow System), a workflow-based methodology, developed to automate molecular docking simulations that make use of a FFR model.

In silico methodologies such as 3D-QSAR and molecular docking were performed to explore compounds with better mutant isocitrate dehydrogenase 1 (Minhibitorybitory activity using a series of 40 newly reported 1-hydroxypyridin-2-one compounds as MIDH1 inhibitors.

Hence, their methodologies are not suitable to the molecular docking simulations context explored in this work.

More precisely, the work describes the development of a work flow that implements known methodologies for homology modeling of alanine single-point mutants of a protein and for molecular docking.

C.R.R. performed the molecular docking experiments.

Molecular docking studies further substantiated screening results.