Sentence examples for molecular docking uses from inspiring English sources

Structure-based virtual screening or molecular docking uses a heuristic to orient each database ligand in the binding site of the target structure and then scores each orientation.

Jain, A. N. Surflex: Fully automatic flexible molecular docking using a molecular similarity-based search engine.

The hits obtained were further screened by molecular docking using FlexX.

Hit compounds were selected and subjected to molecular docking using GOLD.

The potential inhibitors were then chosen from the NCI database by Hypo01 model screening and molecular docking using the cdocker docking program.

These validated pharmacophores have effectively been used in search of three databases and final hits were subjected to molecular docking using GOLD 4.1 program.

Molecular docking using NMR-derived distance restraints reveal atomic details about the ligand structural features in the interaction with KRAS22-RT G4.

Structure-based molecular docking using Glide and the human VDR structure (PDB code 1S19): (a) Docking results for all compounds with their associated XP docking and eModel scores, mechanism and experimental AC50 values; (b) Binding modes of calcipotriol (red) and proflavine hydrochloride (blue) superimposed in the binding site.

From this initial screening, 54 compounds were identified and selected for molecular docking using the X-ray crystal 3UPR.

Performing molecular docking using the crystals 3VRI, 3VRJ, and 3UPR should thus be able to forecast meaningful interactions between HLA-B*57 01 HLA-B*57 01rom the test set.

In this study, we systematically examine the outcome of molecular docking using different box sizes that depend on the R g of query ligands.