Sentence examples for docking which is from inspiring English sources

We demonstrate that our method is particularly useful for clustering docking results using a minimal ensemble of representative protein conformational states (receptor ensemble docking), which is now a common strategy to address protein flexibility in molecular docking.

Central to this methodology is the notion of computational docking which is the process of predicting the best pose (orientation + conformation) of a small molecule (drug candidate) when bound to a target larger receptor molecule (protein) in order to form a stable complex molecule.

While the majority of 2D screening approaches are insensitive to stereochemistry, this is not the case in 3D docking, which is typically used to refine compound lists.

One of the most frequently used SBVS methods is molecular docking, which is used for docking molecules into the binding pocket to predict and score energetically favorable ligand binding modes [15 20].

While our protocol performs well in half of the unbound cases, examples like 1RXZ (described above and in Fig. 5) demonstrate the importance of including receptor flexibility in peptide docking, which is an ongoing work in our group.

In only 27% of all cases, a one-star or better structure was present in the 400 refined structures in ab initio docking, which is less than half the success rate of CPORT.

When bad weather or rough seas prevented the ferry docking, which was often, the island came to a virtual stand-still, leaving Ta'u's 600 residents unable to work efficiently, go to school or leave their usually idyllic paradise.

We employed combined studies of 3D QSAR, molecular docking which are validated by molecular dynamics simulations and in silico ADME prediction have been performed on Isothiazoloquinolones inhibitors against methicillin resistance Staphylococcus aureus.

Also in 1993, the Société Hippique Percheronne anticipated the increasing tourist and exportation markets by prohibiting docking, which was not prohibited for other draft breeds until 1996.

The final top 10% hits from SP docking were subjected to extra precision (XP) mode of docking which were analyzed later.

Furthermore, Wallach et al. predicted protein-drug interactions using in silico docking, which was based on information in the publicly available Protein Data Bank, and identified ADR-related pathways using logistic regression [ 6].