… It is quite normal in virtual screening that the obtained compounds belong to certain
scaffolds, which are able to satisfy the virtual screening workflow criteria, the pharmacophoric …

… Molecular docking is an essential part of drug design process, and it is used in this work to …
top 10 screened compounds. AutoDock 4.2 [27] was used to perform the docking study which …

… In this section, we computed MD simulation studies on the virtual screened compounds
and established compounds in complex with targeted protein. MD simulations were done by …

… In this study, the molecular docking and machine learning-based virtual screening … , excretion,
toxicity) profile prediction and molecular dynamics simulations were applied to a subset of …

… protein To identify putative binding pocket of BOB5 and BOB27 ligands on TR protein, we
performed molecular docking study … The detailed analysis of residues and hydrogen bonding …

… Thus, a concomitant use of QSARs and molecular docking not only … testing. Therefore, in
the present work, we employed QSARs, QSAR-based virtual screening, and molecular docking …

… docking and MD studies. Here, a 3D-QSAR pharmacophore model of FTase's known inhibitors
was built to screen … Then, recruiting virtual screening, molecular docking and MD studies …

… We used the N3 binding site (site 1) for virtual screening of these … For the molecular docking
study, MOE v2016 was used to run a docking protocol using rigid and ligand-based docking …

… dataset molecule 37, has highly promising results. Our ligand-based virtual screening resulted
in … value (0.127eV), and comparatively good docking score of À10.2 kcal/mol. Our in-silico …

… ., Citation2011), and if this water molecule has any role in substrate stabilization, orientation,
… our docking studies, the water molecule can form hydrogen bonds with some of the studied …