Sentence examples for docking tools for from inspiring English sources
For instance, when comparing several popular ligand docking tools for carbohydrates, Agostino et al. found that most codes can reproduce accurately the ligand binding geometry (pose) of experimentally determined structures when using X-ray structures that were determined with the ligand bound (thereby explicitly incorporating CS and IF effects 68)).
In addition, its lack of using a specifically optimized docking tool for protein-ligand interactions during virtual screening may undermine the accuracy of final representatives as well.
It offers intuitive user interfaces for docking tools amongst other applications for molecular simulations.
A number of fast Fourier transform (FFT -based rigid-body initial protein–protein docking tools have been developed FFT -basedting protein complex structures (Cheng et al., 2007; Pinitialt al., 2011; Ritchie and Venkatraman, 2010).
Grid-based Ligand Docking with Energetic (Glide) is one of the most accurate docking tool available for ligand protein, protein protein binding studies.
To reduce the complexity and running time of the computational program, we isolated the structure of the BOG binding pocket of the DV E protein (Figure 1B) in the BOG-bound conformation {PDB code 1oke [5]} and prepared it for the docking tools.
In their study, IFPs were evaluated with four popular docking tools (FlexX, Glide, Gold, and Surflex) for extracting the scaffolds of true CDK2 inhibitors.
As an element in a toxicity screen for environmental chemicals, inverse docking tools can be used to guide experimental testing.
Molecular docking tools and high throughput screening methods are improving rapidly and can have excellent accuracy for evaluating nuclear receptor interactions and screening multiple end points.
The preclinical studies and molecular docking for 4P1NPA against Cytochrome P450 51 (CYP 51) were performed using in silico pharmacology and docking tools.
We demonstrate that it yields results comparable other current docking tools on popular docking benchmark sets.
