Sentence examples for molecular docking using from inspiring English sources

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.

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

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.

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

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.

The final stage of our consensus molecular docking used these 75 P1/P2 active drugs and docked them using crystal 3UPR with co-binding peptide P3 (SP − P3, SP + P3, XP − P3, and XP + P3, see Fig. 1).

Once synthesized and characterized, their binding modes with MUC1 were studied by molecular docking analysis using Aruglab 4.0.1 and QSAR properties were determined using HyperChem.

Ligand based approaches such as similarity search and pharmacophore mapping were used whereas molecular docking was used as a structure based approach.

Molecular docking studies using coordinates of a papain inhibitor complex as a model for cathepsin L provided useful insights.