Sentence examples for guided docking from inspiring English sources

This information guided docking studies and molecular dynamics simulations (50 000 ps) that supports 2d putative binding profile (H-bonding to Ser-111 and Leu-66) and shall be useful to design more potent inhibitors.

This work presents the first structure-based activity prediction model for benzothiadiazines against various genotypes of HCV NS5b polymerase (1a, 1b and 4 .The model is a comprehensive workflow of structure-based field template followed by guided docking.

Automatic docking, while generally less successful than expert guided docking, has recently shown to be viable for a large diverse set of receptors [63].

In the absence of conformational changes, predicted contact guided docking is very accurate.

On the other hand, Guided docking was used as a refinement and assessment tool.

"Guided docking'" incorporates some degree of chemical information to actively guide the orientation of the ligand into the binding site (Fradera and Mestres 2004).

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.

Docking events are guided by docking motifs on substrate proteins that interact with counter-regions on MAPKs [12].

The structure based drug designs (SBDD) were guided by docking results that revealed the potential to explore an additional pocket in the allosteric site.

Guided by docking study, we then transformed compound 3 into a potent lead compound 4a by changing sulfonamide group to amide.

Here, we report on the expansion of a series of urea-sulfonamides, previously reported by Brouillette et al. Guided by docking studies, substituents on a terminal phenyl ring were varied to understand the structure activity-relationships of structure activity-relationships