Sentence examples for computational docking methods from inspiring English sources
As demonstrated by the results of CAPRI (Critical Assessment of Prediction of Interactions) communitywide protein docking experiment, for such cases modern computational docking methods, including automated servers, are capable of generating docked conformations that agree well with the X-ray structure of the complex (Lensink and Wodak, 2013).
Additionally, computational docking methods were used to determine the binding modes of the synthesized inhibitors and to identify potential interactions between inhibitors and amino acid residues located in the active site of STS.
In recent years, computational docking methods have been increasingly used to predict the binding of a ligand to a specific site of a protein structure.
Computational docking methods have evolved to help overcome difficulties in obtaining experimental 3D structures of multiple ligands to a common receptor.
Our results with the sample data set suggest that computational docking methods can be used as an effective strategy in prioritizing future ToxCast compounds for in vitro testing as PXR agonists before actual testing.
Also in the present study, the computational blind docking method using eHiTS is tested on molecules study group and COX-2 enzyme.
A computational protein protein docking method that predicts atomic details of protein protein interactions from protein monomer structures is an invaluable tool for understanding the molecular mechanisms of protein interactions and for designing molecules that control such interactions.
A possible strategy in designing ligand-binding proteins is the combination of docking methods with computational site-directed mutagenesis.
STD NMR is now a mature technology; however, integrating STD NMR data with other methods, such as computational docking, is still evolving.
The methods being applied include computational docking, genomics, transcriptomics, and proteomics.
Recent advances in high-throughput protein structure determination and in computational chemistry have refocussed attention on virtual screening and fast automated docking methods.
