Sentence examples for generates docking from inspiring English sources

Autodock Vina generates docking poses using an iterated local search global optimizer [23] which consists in a succession of steps of stochastic mutations and local optimizations [18].

It neutralises the positive charge on the lysine side chain, relaxing the chromatin structure, and it generates docking sites for bromodomain-containing proteins [ 20].

JAK2 activation is followed by tyrosine phosphorylation within the receptor cytoplasmic domain which generates docking sites for SH2 domain containing proteins such as STAT3 or STAT5, so that the docked protein is phosphorylated and activated.

Amongst the generated docking conformations the top-ranked conformation was visualized for ligand-enzyme interaction using PyMol.

All generated docking poses were minimized with the MMFF94 force field inside the COX-2 pocket using LigandScout 3.1 [3.1.

The original conformation of indomethacin in the crystal structure 4COX was used as a reference for investigating and prioritizing the generated docking poses.

Two options are available to guide docking towards the selected pharmacophores: Confined docking, where the search volume will be confined to include only the selected pharmacophores; and constraint docking, where the generated docking poses must match at least one of the selected pharmacophores but the search volume is unmodified compared to the original unbiased docking.

Activated Jaks phosphorylate receptors on target tyrosine residues, generating docking sites for STATs, which are subsequently recruited and phosphorylated by activated Jaks.

The generated docking models were analyzed within the Pymol software.

The generated docking poses can serve as guidelines for structure-based design to support this process.

We used homology modeling followed by MD simulation and ensemble-flexible docking to generate docking poses of Orexins in the inactive or semiactive forms of the OX receptors.