Sentence examples for docking tool for from inspiring English sources

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.

AutoDock is a popular and efficient docking tool that we have used previously in docking experiments.

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)).

Grid-based Ligand Docking with Energetic (Glide) is one of the most accurate docking tool available for ligand protein, protein protein binding studies.

Docking offers tools for fundamental studies of protein interactions and provides a structural basis for drug design.

DUD-E [ 21, 22] poses a challenge for each docking tool currently available.

Although comparison to other cluster analysis methods can be somewhat ambiguous since different approaches may vary in goals and purpose, the combination of an optimized docking tool and two clustering stages for the scope of selecting ideal representatives revealed promising results in our study.

While some docking tools are accelerated by GPUs on a node (Ritchie and Venkatraman, 2010; Sukhwani and Herbordt, 2009), 'heterogeneous' supercomputers, which have massive numbers of nodes including multiple CPU cores and GPU cards, have not yet been used for acceleration of docking tool performance.

Although a particular docking tool was used, the results can be generalized for all applications available in the field.

We employed our docking tool, GEMDOCK, to generate protein-ligand interactions and used the Accelrys Cerius QSAR module for obtaining physicochemical features of complexes.

Molecular modeling studies were accomplished using Glide docking tool.