Sentence examples for molecular docking computer from inspiring English sources

Two different interaction domains were identified by molecular docking, computer graphics and distance geometry method and confirmed through studies on a series of mutants of erbB2 ECD.

P.M. performed molecular docking computations.

Moreover, a molecular docking and computer aided ADMET studies were adopted to confirm their mechanism of action.

The purpose of the present work was to model sorption stage of ChE hydrolysis and to determine the substrate orientation of a substrate in the binding site of AChE and BChE using molecular docking and computer simulation methods.

Molecular docking, which uses computer simulations to model and score protein-ligand binding, is a critical tool for drug discovery.

The best inhibitor compound 26b was found to occupy both isoprenoid and peptide substrate binding sites through kinetics and computer molecular docking studies.

In this study, we used computer simulation and computer-based molecular docking methods to further explore the interaction modes of YL529 with the kinase domain of VEGFR-3, and Fig.  1 depicts a possible binding configuration of YL529 with VEGFR-3.

Using structure-based drug design based on computer-aided molecular docking, the isophthalamide ring of 2 was replaced with a 1,4-dihydropyridine ring as a brain-targeting strategy.

For example, virtual screening by molecular docking is routinely used in computer-aided drug discovery.

In order to understand the β-CD-FLN inclusion complex structure, computer-based molecular docking was performed using Autodock Vina 1.1.2 [53].

In order to understand correct inclusion architecture of interaction between guest FLN and host β-CD, we report here a high-resolution NMR spectroscopic and computer-based molecular docking study.