Sentence examples for docking approaches in from inspiring English sources

The hydrophobic pocket has been extensively used as a target for molecular docking approaches in order to identify molecules able to bind and ultimately show antiviral activity.

The IDSite approach [7] is another example, which uses an induced-fit docking approach in combination with a quantum chemical model.

We jointly used the three-dimensional quantitative structure-activity relationship/comparative molecular field analysis (3-D-QSAR/CoMFA) and molecular docking approach, in combination with biochemical analysis and site-directed mutagenesis studies.

The docking was performed using Glide module [ 30– 32], through blind docking approach in which commercially available drugs and newly isolated compounds were docked against BRCA and COX proteins.

There are 260,071 compounds from the NCI database (release version 3, http://cactus.nci.nih.gov/download/nci/) which were used in the database screening and molecular docking approach in this work.

If few or no ligands are known for a target, one is compelled to use docking approaches, which in turn require the 3D structure of the target and are very time consuming.

Nowadays, molecular docking approaches are routinely used in modern drug design to understand drug receptor interaction.

The model was also used in docking approaches to gain insight into the specific interactions of the protein with its substrate indole.

Nevertheless, only very few molecular docking approaches have taken into account such variations in protein structures.

Among them, computational docking aims to predict the structure of a protein protein complex starting from the atomic coordinates of its individual components, and in recent years, a growing number of docking approaches are being reported with increased predictive capabilities.

Therefore, current docking approaches often adopt a docking + MD protocol [20 22].